3D structure for (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid (DB04182)

5288675
  -OEChem-10051720303D

34 33  0     1  0  0  0  0  0999 V2000
   -0.8185    2.1077    0.3347 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.6258   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.1545    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -1.3877    1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.1250   -0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    1.1289    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.7301   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -2.0844    0.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    1.2663   -0.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0951    0.5796   -0.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7373    1.2314    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -0.3927   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    1.0730   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -0.6403    0.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9315   -0.9116    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.7807   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -0.1147    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.7891   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.6961   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    1.7713    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.2150    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -0.8660   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -0.9123   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.4932   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.1515   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -0.1956    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.6226   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -1.7284   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.4469   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.0034    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -2.2537    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -2.4872    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -3.4469   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    1.4576    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCSC[C@@]([H])(O)[C@@]([H])(O)C(=O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1

> <INCHI_KEY>
QFXXRJSDEMCBPH-ARDNSNSESA-N

> <FORMULA>
C9H17NO6S

> <MOLECULAR_WEIGHT>
267.299

> <EXACT_MASS>
267.077657971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003323332842758925

> <JCHEM_AVERAGE_POLARIZABILITY>
26.07746313100123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-4.567654067341467

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31108997428991

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.869036533780791

> <JCHEM_PKA_STRONGEST_BASIC>
9.476677210165741

> <JCHEM_POLAR_SURFACE_AREA>
141.07999999999998

> <JCHEM_REFRACTIVITY>
61.127199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 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 (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid (DB04182)

Structure for (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid (DB04182)