Chemical Components in the PDB

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O74 : Summary

Code

O74

One-letter code

X

Molecule name

6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one
OpenEye OEToolkits 1.7.6 (6E)-6-[4-[(2-chlorophenyl)amino]-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Formula

C20 H14 Cl N3 O

Formal charge

0

Molecular weight

347.798 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1NC4=N\C(=C2\C=CC=CC2=O)Nc3ccccc34
SMILES CACTVS 3.370 Clc1ccccc1NC2=NC(Nc3ccccc23)=C4C=CC=CC4=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=NC(=C3C=CC=CC3=O)N2)Nc4ccccc4Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4Cl

IUPAC InChI

InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-

IUPAC InChI key

XRYKEDVLEAYCKO-ZHZULCJRSA-N
O74

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned