3D structure for 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid (DB04323)

17753793
  -OEChem-10051720333D

32 32  0     1  0  0  0  0  0999 V2000
    1.2364    0.6453   -0.5969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.5743    0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.0252   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -1.1962   -1.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    1.2317   -1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    0.1982    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.9359    0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -1.8689    0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -2.1311    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.1715    1.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1145   -0.3887    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.7516    0.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6315   -0.4399    0.6481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2358   -0.5817    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -0.2898   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.8570   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5940    0.2194   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    0.0620    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -1.3198    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.5853   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.7804    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    0.0512    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    2.6570    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.5014    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.2328    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652   -2.2572    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.9995    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.9437   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -2.3493   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -2.8835   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    1.1486   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    1.9191   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CS[C@]1([H])C[C@@]([H])(ON1)[C@]([H])(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1

> <INCHI_KEY>
YLODKYYPRFTBNK-KCDKBNATSA-N

> <FORMULA>
C8H15N3O5S

> <MOLECULAR_WEIGHT>
265.287

> <EXACT_MASS>
265.073241295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0440032718783771

> <JCHEM_AVERAGE_POLARIZABILITY>
24.88235829642815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(3R,5R)-5-[(S)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-4.10

> <JCHEM_LOGP>
-5.98858426711849

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.829657844767799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0955754883716458

> <JCHEM_PKA_STRONGEST_BASIC>
9.214690815559637

> <JCHEM_POLAR_SURFACE_AREA>
147.89999999999998

> <JCHEM_REFRACTIVITY>
68.47540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid (DB04323)

Structure for 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid (DB04323)