3D structure for 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol (DB04042)

17753826
  -OEChem-10051720273D

87 91  0     1  0  0  0  0  0999 V2000
    0.7847   -0.5532    1.6409 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    0.3737   -3.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    2.8056   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.2843    2.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -1.5004    1.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -2.7334   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    3.1976    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -2.4561   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500   -0.1863   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    1.9096   -2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.0596    0.3371 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4324    0.9327    1.0784 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2431   -0.9533   -1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5860    1.9385    0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1618    0.4197   -1.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6210    1.6440   -1.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7074   -1.3328   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    2.1077    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -2.2701    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    1.5653    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -2.0030    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    1.7775    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -1.5781    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -2.1802   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    0.7829    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.9688    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -3.2145   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    3.1552    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -1.3303    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.9324   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.9797    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    3.1656   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -1.5075    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    2.1709   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.5213   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -4.3964    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    2.4966    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    3.7699   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863   -1.2436   -0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4757    2.3814   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -3.0101   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -4.8852    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    2.4527    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    3.7260   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -4.1920    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    3.0674    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7219   -2.4650   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -1.6893   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.9263    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    0.5907   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.5457   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -1.0874   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.7709   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    1.1854    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    2.3279    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.6383    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -3.1036   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.9407    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.5114    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.3295   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.5532   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -1.4342    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -2.5185   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -0.1505    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    3.7565    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -0.9990    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.0802   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    0.1962    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    4.0979   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.6149   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -4.9393    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    2.0295    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    4.2832   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381   -0.9122    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901    1.8432   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    3.4431   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -2.4741   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -5.8054    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326    1.9450    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    4.2041   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -4.5733    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747    3.0331   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -0.0248   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    2.0624   -2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1268   -3.4035   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1994   -1.6328   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9369   -2.4077    0.7413 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 60  1  0  0  0  0
  3 16  1  0  0  0  0
  3 61  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 39  1  0  0  0  0
  8 47  1  0  0  0  0
  9 39  1  0  0  0  0
  9 83  1  0  0  0  0
 10 40  1  0  0  0  0
 10 84  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
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 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 23  2  0  0  0  0
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 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
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 47 85  1  0  0  0  0
 47 86  1  0  0  0  0
 47 87  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
XLJNZONSWKENRP-VABIIVNOSA-N

> <FORMULA>
C35H40N2O9S

> <MOLECULAR_WEIGHT>
664.765

> <EXACT_MASS>
664.245451578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2787490443601394e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
70.83779730828293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepane-1,1-dione

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0719881340000006

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.139289438226509

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657702798273569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7968317222135646

> <JCHEM_POLAR_SURFACE_AREA>
149.22999999999996

> <JCHEM_REFRACTIVITY>
175.46730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol (DB04042)

Structure for 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol (DB04042)