3D structure for 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID (DB04650)

638035
  -OEChem-10051720393D

32 33  0     1  0  0  0  0  0999 V2000
   -1.2242    1.0033    1.3361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -0.9592    0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.0590    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    0.0903   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -1.2740   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.7829   -0.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.4649   -0.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7918    0.9423   -0.7952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9621   -0.4482    0.2769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0110    1.9614    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.3054   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.2747    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -0.5337    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -0.1891   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -0.2263    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.0459   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -0.8912   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    1.2594   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.3485    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.4225   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    2.7542    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.1595   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.5878   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -2.2724    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.5272   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.5766    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -1.1773    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.0167   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.7345   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.1876    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.5803    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    0.0546    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CS[C@]([H])(CCCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1

> <INCHI_KEY>
YBJHBAHKTGYVGT-OOZYFLPDSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.311

> <EXACT_MASS>
244.088163078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974697264032301

> <JCHEM_AVERAGE_POLARIZABILITY>
24.93611159277834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.31942364800000006

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.546990539562875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4043165776835425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636396961297368

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
60.05089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 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 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID (DB04650)

Structure for 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID (DB04650)