Chemical Components in the PDB

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88U : Summary

Code

88U

One-letter code

X

Molecule name

N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine

Formula

C17 H17 N3 O

Formal charge

0

Molecular weight

279.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 Cc1nc2ccccc2c(n1)N(C)c3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nc2ccccc2c(n1)N(C)c3ccc(cc3)OC

IUPAC InChI

InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

IUPAC InChI key

SNHCRNMVYDHVDT-UHFFFAOYSA-N
88U

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned