Chemical Components in the PDB

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BBW : Summary

Code

BBW

One-letter code

X

Molecule name

7-methylquinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 7-methylquinazolin-4-amine

Formula

C9 H9 N3

Formal charge

0

Molecular weight

159.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2c(N)ncnc2c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)ncnc2N
Canonical SMILES CACTVS 3.385 Cc1ccc2c(N)ncnc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)ncnc2N

IUPAC InChI

InChI=1S/C9H9N3/c1-6-2-3-7-8(4-6)11-5-12-9(7)10/h2-5H,1H3,(H2,10,11,12)

IUPAC InChI key

PTMKZYCUJHQJBN-UHFFFAOYSA-N
BBW

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-23

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned