Chemical Components in the PDB

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QPP : Summary

Code

QPP

One-letter code

X

Molecule name

N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE

Synonyms

5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
OpenEye OEToolkits 1.5.0 N-(5-methyl-1H-pyrazol-3-yl)-2-phenyl-quinazolin-4-amine

Formula

C18 H15 N5

Formal charge

0

Molecular weight

301.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(Nc1nnc(c1)C)c4ccccc4nc2c3ccccc3
SMILES CACTVS 3.341 Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4
Canonical SMILES CACTVS 3.341 Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4

IUPAC InChI

InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)

IUPAC InChI key

JYCUVOXSZBECAY-UHFFFAOYSA-N
QPP

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned