Chemical Components in the PDB

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0TO : Summary

Code

0TO

One-letter code

X

Molecule name

N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
OpenEye OEToolkits 1.7.6 N-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine

Formula

C16 H14 Cl N3 O2

Formal charge

0

Molecular weight

315.754 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
SMILES CACTVS 3.370 COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl
Canonical SMILES CACTVS 3.370 COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)

IUPAC InChI key

GFNNBHLJANVSQV-UHFFFAOYSA-N
0TO

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-08

Last modified at

2012-06-15

Status

Released

Obsoleted

Not Assigned