Chemical Components in the PDB

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2QV : Summary

Code

2QV

One-letter code

X

Molecule name

6-(3-chlorophenyl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-chlorophenyl)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 6-(3-chlorophenyl)quinazolin-4-amine

Formula

C14 H10 Cl N3

Formal charge

0

Molecular weight

255.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cccc(c2cc1c(ncnc1N)cc2)c3
SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N

IUPAC InChI

InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)

IUPAC InChI key

NFVSMRPXCHVTAG-UHFFFAOYSA-N
2QV

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-09

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned