3D structure for (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (DB07806)

446136
  -OEChem-10051721093D

58 60  0     1  0  0  0  0  0999 V2000
    3.3605    1.7094   -0.8436 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -1.3688    2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788   -2.2048   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.3872   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -1.1352    1.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.9553   -0.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -1.1136   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    2.1398    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    0.9305   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.3994    0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5022    0.1185   -1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1764    0.1211   -0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3745    1.7998    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    0.7834   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -1.4227    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.2598   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.6475    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    3.3238    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -2.9512   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    3.0527    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -2.9055   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    2.6513   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    3.2017    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -3.2616    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -2.5066   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379    2.3991   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    2.9495    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -3.2191    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -2.4640   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    2.5482    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -2.8203   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -0.2604    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.0069   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -1.2459   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    0.2238    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    1.3416    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.9396    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    2.7919    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    0.1698   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    0.3220   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    1.7612   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -1.5676   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    1.9545    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -2.0327    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    3.7203   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    4.0838    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.2604   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -3.7318    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.5336   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    3.5119    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988   -3.5723    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -2.2240   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    2.0864   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    3.0646    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -3.4956    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -2.1521   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    2.3512    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3839   -2.7864   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 42  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  2  0  0  0  0
 25 52  1  0  0  0  0
 26 30  2  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

> <INCHI_KEY>
UDMBRVGTYILYDX-SVFBPWRDSA-N

> <FORMULA>
C23H27N3O4S

> <MOLECULAR_WEIGHT>
441.543

> <EXACT_MASS>
441.172227057

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19515726250884688

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01167021705883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.2521382314280746

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.320264346670683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8948316837865122

> <JCHEM_PKA_STRONGEST_BASIC>
6.188985402660343

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999999

> <JCHEM_REFRACTIVITY>
118.93709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 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 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (DB07806)

Structure for (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (DB07806)