3D structure for (3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester (DB01712)

46936196
  -OEChem-04232016023D

60 62  0     1  0  0  0  0  0999 V2000
    1.9292   -0.2691   -1.5128 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    4.0750   -0.3421 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.2082   -2.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.3152   -1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.2751   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    1.8474    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    0.5823    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.2420   -1.1763 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8382    0.1590    0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    1.2777   -0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0614    2.4379   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    2.6081    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    3.6545   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.9111   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.2359   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -0.3034   -0.0235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4666   -1.6492    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.7547    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    0.3114   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    0.7407    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -2.7504    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7260    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    0.3401    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -0.1788    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -3.5857   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -2.9308    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.1481    2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.6012   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -3.9461    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    2.8873    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -4.7814   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    4.0350    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    0.5219    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.6086   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.2930   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    2.7422    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    2.6173    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    4.5261   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    3.4860   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.4379   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.0085    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -1.9847    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.5122    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -1.1925    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.7203   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -1.1360    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.7675    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -3.4531   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.2898    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.0634    3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411    0.7132    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -1.0628    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -5.2510   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -4.0856    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    2.5006    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247    3.2336    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -5.5714   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    4.8457    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    4.4269    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    3.6977    2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01712

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

> <INCHI_KEY>
NDDSSAGSYFVBTG-SFTDATJTSA-N

> <FORMULA>
C23H28N2O5S2

> <MOLECULAR_WEIGHT>
476.609

> <EXACT_MASS>
476.143963396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4170174538683414e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
49.01083401209203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.2136578496666672

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848618646300345

> <JCHEM_PKA_STRONGEST_BASIC>
-5.226337870530359

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
125.67460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <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 (3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester (DB01712)

Structure for (3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester (DB01712)