3D structure for 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid (DB01974)

17753762
  -OEChem-10051719463D

30 30  0     1  0  0  0  0  0999 V2000
   -1.4316   -0.3073    1.1517 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.0549    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.4178   -1.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -1.9108   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    0.8261   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826   -0.4275    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    1.4796    0.6066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -0.9834    1.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.5815   -1.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    0.3281    0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0330   -0.2212    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.7015   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.8800    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7517    0.8587    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.4365   -0.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3172   -0.0620   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -0.6541   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6146   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.6681   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -1.8899   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    1.8577    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.9053    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.2037   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.0836   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -1.4415    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.5941    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    1.3151   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    2.3263   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.1166   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221   -2.5930   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CS[C@@]1([H])NOC(=C1)[C@]([H])(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1

> <INCHI_KEY>
BKLXHXYNMPKLBR-LFRDXLMFSA-N

> <FORMULA>
C8H13N3O5S

> <MOLECULAR_WEIGHT>
263.271

> <EXACT_MASS>
263.057591231

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13219913335315936

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77621666060518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.08

> <JCHEM_LOGP>
-6.2978325438862015

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7054039241056873

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9645270315151299

> <JCHEM_PKA_STRONGEST_BASIC>
9.135903670105717

> <JCHEM_POLAR_SURFACE_AREA>
147.89999999999998

> <JCHEM_REFRACTIVITY>
70.272

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid (DB01974)

Structure for 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid (DB01974)