Chemical Components in the PDB

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8AJ : Summary

Code

8AJ

One-letter code

X

Molecule name

2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
OpenEye OEToolkits 2.0.6 2-(7-chloranyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-~{N},~{N}-dimethyl-ethanamine

Formula

C20 H19 Cl N4

Formal charge

0

Molecular weight

350.845 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4
SMILES CACTVS 3.385 CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl
Canonical SMILES CACTVS 3.385 CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl

IUPAC InChI

InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3

IUPAC InChI key

LYLASWLQCMKZAT-UHFFFAOYSA-N
8AJ

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned