Chemical Components in the PDB

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LJV : Summary

Code

LJV

One-letter code

X

Molecule name

6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
OpenEye OEToolkits 2.0.7 6-[(6-chloranyl-2-oxidanylidene-1~{H}-quinolin-3-yl)methylamino]-2-methyl-pyridine-3-carbonitrile

Formula

C17 H13 Cl N4 O

Formal charge

0

Molecular weight

324.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N
SMILES CACTVS 3.385 Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N
Canonical SMILES CACTVS 3.385 Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N

IUPAC InChI

InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)

IUPAC InChI key

BPIFALCAPCGTGS-UHFFFAOYSA-N
LJV

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-27

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned