Chemical Components in the PDB

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OQJ : Summary

Code

OQJ

One-letter code

X

Molecule name

N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[6-[(5-chloranyl-2-methoxy-phenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide

Formula

C22 H17 Cl N4 O3 S

Formal charge

0

Molecular weight

452.913 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1Cl)NC(Nc4ccc2c(sc(n2)NC(=O)c3ccccc3)c4)=O)OC
SMILES CACTVS 3.385 COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1NC(=O)Nc2ccc3c(c2)sc(n3)NC(=O)c4ccccc4)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1NC(=O)Nc2ccc3c(c2)sc(n3)NC(=O)c4ccccc4)Cl

IUPAC InChI

InChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)

IUPAC InChI key

GFYCKNKAOMHFQF-UHFFFAOYSA-N
OQJ

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-02

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned