3D structure for {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID (DB07093)

10450624
  -OEChem-10051720563D

33 35  0     0  0  0  0  0  0999 V2000
   -4.9696   -3.1590    0.7086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.3230   -0.5574 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -0.1624   -1.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    3.1443    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.3808    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -3.5892   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    1.5051   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -0.0555   -0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    0.0671   -0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    2.0071   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.3480   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3811   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    2.1703    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.2067   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.9080   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -1.2008   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    0.5646    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.6181    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.4810    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    0.7924    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.6033    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -0.4799    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -2.5104    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    3.0953   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    1.8208   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493   -1.0705   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -1.2601   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.1520    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    2.0869    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -2.3565   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.6652    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833   -0.5756    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -3.2460    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07093

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

> <INCHI_KEY>
RQWICELTTDJODO-UHFFFAOYSA-N

> <FORMULA>
C14H10ClN3O4S

> <MOLECULAR_WEIGHT>
351.765

> <EXACT_MASS>
351.00805422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994873889897798

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58037950610222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.427041419874814

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.741832064981811

> <JCHEM_PKA_STRONGEST_BASIC>
2.3026620211842523

> <JCHEM_POLAR_SURFACE_AREA>
90.81

> <JCHEM_REFRACTIVITY>
81.6624

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 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 {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID (DB07093)

Structure for {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID (DB07093)