Chemical Components in the PDB

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AJ5 : Summary

Code

AJ5

One-letter code

X

Molecule name

3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
OpenEye OEToolkits 1.7.6 3-chloranyl-N-(2-methoxyethyl)-4-(4-methyl-2-oxidanylidene-1H-quinolin-7-yl)benzamide

Formula

C20 H19 Cl N2 O3

Formal charge

0

Molecular weight

370.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCOC)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
SMILES CACTVS 3.370 COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC
Canonical SMILES CACTVS 3.370 COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC

IUPAC InChI

InChI=1S/C20H19ClN2O3/c1-12-9-19(24)23-18-11-13(3-5-15(12)18)16-6-4-14(10-17(16)21)20(25)22-7-8-26-2/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)

IUPAC InChI key

BENWFAKBOBCZKA-UHFFFAOYSA-N
AJ5

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-12

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned