3D structure for 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate (DB02781)

57484478
  -OEChem-10051723573D

38 39  0     0  0  0  0  0  0999 V2000
   -6.2296    0.1321   -1.5552 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -1.0243    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088    1.9143    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -3.2322    0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -1.2350   -0.1959 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.1886    0.8359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    1.7953   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.9863    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    1.1218   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -0.1910    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    1.3201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    0.8943   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -1.2647    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769    0.6309   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.5436   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.8058   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -2.2271    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0451   -1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    0.9571    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -0.7444   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    0.2577    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.5930   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7661   -1.6138   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.0071   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.6945   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -0.8661    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -1.7923    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -0.1257    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    1.5474    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    2.5138   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -2.0107   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -0.1734   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.6164    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -1.4020   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    0.3937    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -1.7285   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -2.1028   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -2.1103   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  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
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
DB02781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/POPNGBKQPJVYFV-JLHYYAGUSA-M/SDF?record_type=3d

> <SMILES>
[H]\C(=C1/N=C(N(CC=O)C1=O)C(=O)CCSC)C1=CC=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4S/c1-23-9-6-14(21)15-17-13(16(22)18(15)7-8-19)10-11-2-4-12(20)5-3-11/h2-5,8,10,20H,6-7,9H2,1H3/p-1/b13-10+

> <INCHI_KEY>
POPNGBKQPJVYFV-JLHYYAGUSA-M

> <FORMULA>
C16H15N2O4S

> <MOLECULAR_WEIGHT>
331.366

> <EXACT_MASS>
331.075252668

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014698151467238511

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08075336340983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4E)-2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-4-ylidene]methyl}benzen-1-olate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6105505680000007

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.177114245205209

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.8263065847

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337066050776666

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
100.12219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 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 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate (DB02781)

Structure for 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate (DB02781)