Chemical Components in the PDB

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DTQ : Summary

Code

DTQ

One-letter code

X

Molecule name

4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
OpenEye OEToolkits 1.5.0 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

Formula

C16 H15 N3 O3

Formal charge

0

Molecular weight

297.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3
SMILES CACTVS 3.341 COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O
Canonical SMILES CACTVS 3.341 COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O

IUPAC InChI

InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

IUPAC InChI key

BNDYIYYKEIXHNK-UHFFFAOYSA-N
DTQ

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned