Chemical Components in the PDB

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AQ4 : Summary

Code

AQ4

One-letter code

X

Molecule name

[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE

Synonyms

ERLOTINIB

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

Formula

C22 H23 N3 O4

Formal charge

0

Molecular weight

393.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
SMILES CACTVS 3.370 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
SMILES OpenEye OEToolkits 1.7.6 COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C
Canonical SMILES CACTVS 3.370 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Canonical SMILES OpenEye OEToolkits 1.7.6 COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

IUPAC InChI

InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

IUPAC InChI key

AAKJLRGGTJKAMG-UHFFFAOYSA-N
AQ4

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-26

Last modified at

2011-12-06

Status

Released

Obsoleted

Not Assigned