Chemical Components in the PDB

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64S : Summary

Code

64S

One-letter code

X

Molecule name

N-ethyl-6,7-dimethoxyquinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-6,7-dimethoxyquinazolin-4-amine
OpenEye OEToolkits 2.0.4 ~{N}-ethyl-6,7-dimethoxy-quinazolin-4-amine

Formula

C12 H15 N3 O2

Formal charge

0

Molecular weight

233.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc1c(c(NCC)ncn1)cc2OC)OC
SMILES CACTVS 3.385 CCNc1ncnc2cc(OC)c(OC)cc12
SMILES OpenEye OEToolkits 2.0.4 CCNc1c2cc(c(cc2ncn1)OC)OC
Canonical SMILES CACTVS 3.385 CCNc1ncnc2cc(OC)c(OC)cc12
Canonical SMILES OpenEye OEToolkits 2.0.4 CCNc1c2cc(c(cc2ncn1)OC)OC

IUPAC InChI

InChI=1S/C12H15N3O2/c1-4-13-12-8-5-10(16-2)11(17-3)6-9(8)14-7-15-12/h5-7H,4H2,1-3H3,(H,13,14,15)

IUPAC InChI key

XPYCWBYQQPWQJO-UHFFFAOYSA-N
64S

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-26

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned