Chemical Components in the PDB

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BXG : Summary

Code

BXG

One-letter code

X

Molecule name

2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
OpenEye OEToolkits 2.0.6 2-chloranyl-~{N}-(6-methoxyquinolin-4-yl)-5-nitro-benzamide

Formula

C17 H12 Cl N3 O4

Formal charge

0

Molecular weight

357.748 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O
SMILES CACTVS 3.385 COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)

IUPAC InChI key

CVTZAGCRUDYUGB-UHFFFAOYSA-N
BXG

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-01

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned