3D structure for 3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide (DB03076)

445754
  -OEChem-11231911083D

82 86  0     1  0  0  0  0  0999 V2000
    0.5913   -0.0067    0.9768 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.9181   -3.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    1.7498   -3.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.4343    1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.5798    1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -2.7082   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.5724    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.1174   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -1.1303   -0.2218 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1882    1.3083    0.0505 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4300   -1.2537    1.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -1.4109   -1.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4747    1.7977   -1.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5468   -0.4361   -2.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9896    1.0281   -2.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4280   -1.5018   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.8446   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -2.3396    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    2.4091    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.4846   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    2.6529    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -1.9040    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -3.1995   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.5636   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    1.9686    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -2.7191    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    2.7184    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -2.0382   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -3.3336   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    3.7897   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    2.1948    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -2.7530   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    3.1053   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.9040    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -3.5452    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    2.1600   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    3.4250    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068   -1.4337    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -1.9149    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -3.5561    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    2.3081   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    3.5732    1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -2.7410    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    3.0147    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984   -0.6892    2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -2.4081   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    2.8466   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.4646   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    1.0612   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -0.6164   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -1.5558   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.3507   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.8308   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -2.2974    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -3.2448    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    2.1748    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    3.3340    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -1.8063   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    2.6398   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -1.3251    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -3.6646   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    4.1107   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    1.2554    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -3.8923   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    4.4998   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    1.6611    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054   -2.8734   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    3.2813   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -1.2697   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -4.1809    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.6005   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    3.8612    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -1.2852    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -4.1992    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    1.8735   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    4.1226    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -2.7504    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246    3.1285    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.6041    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -0.1270    3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024   -1.5096    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244   -0.0312    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 58  1  0  0  0  0
  3 15  1  0  0  0  0
  3 59  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 38  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 38  1  0  0  0  0
 11 45  1  0  0  0  0
 11 79  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 22 60  1  0  0  0  0
 23 29  1  0  0  0  0
 23 61  1  0  0  0  0
 24 30  1  0  0  0  0
 24 62  1  0  0  0  0
 25 31  2  0  0  0  0
 25 63  1  0  0  0  0
 26 34  2  0  0  0  0
 26 35  1  0  0  0  0
 27 36  2  0  0  0  0
 27 37  1  0  0  0  0
 28 32  1  0  0  0  0
 28 38  1  0  0  0  0
 29 32  2  0  0  0  0
 29 64  1  0  0  0  0
 30 33  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 39  1  0  0  0  0
 34 69  1  0  0  0  0
 35 40  2  0  0  0  0
 35 70  1  0  0  0  0
 36 41  1  0  0  0  0
 36 71  1  0  0  0  0
 37 42  2  0  0  0  0
 37 72  1  0  0  0  0
 39 43  2  0  0  0  0
 39 73  1  0  0  0  0
 40 43  1  0  0  0  0
 40 74  1  0  0  0  0
 41 44  2  0  0  0  0
 41 75  1  0  0  0  0
 42 44  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 45 80  1  0  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03076

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CGBDAHCDSVOMCF-FYZVQMPESA-N/SDF?record_type=3d

> <SMILES>
CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1

> <INCHI_KEY>
CGBDAHCDSVOMCF-FYZVQMPESA-N

> <FORMULA>
C34H37N3O7S

> <MOLECULAR_WEIGHT>
631.738

> <EXACT_MASS>
631.235221243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97252297356073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.4021014666666654

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.368839143310675

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12160544780107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7226861067286251

> <JCHEM_POLAR_SURFACE_AREA>
128.64000000000001

> <JCHEM_REFRACTIVITY>
170.02949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide (DB03076)

Structure for 3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide (DB03076)