Chemical Components in the PDB

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IRG : Summary

Code

IRG

One-letter code

X

Molecule name

N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
OpenEye OEToolkits 1.7.6 N4-cyclopropyl-2-phenyl-quinazoline-4,7-diamine

Formula

C17 H16 N4

Formal charge

0

Molecular weight

276.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(ccc(c1)N)c(nc2c3ccccc3)NC4CC4
SMILES CACTVS 3.370 Nc1ccc2c(NC3CC3)nc(nc2c1)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3cc(ccc3c(n2)NC4CC4)N
Canonical SMILES CACTVS 3.370 Nc1ccc2c(NC3CC3)nc(nc2c1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3cc(ccc3c(n2)NC4CC4)N

IUPAC InChI

InChI=1S/C17H16N4/c18-12-6-9-14-15(10-12)20-16(11-4-2-1-3-5-11)21-17(14)19-13-7-8-13/h1-6,9-10,13H,7-8,18H2,(H,19,20,21)

IUPAC InChI key

WCANXWUISJCJOB-UHFFFAOYSA-N
IRG

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-08

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned