Chemical Components in the PDB

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2YV : Summary

Code

2YV

One-letter code

X

Molecule name

6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-2-(2-phenylethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C17 H16 N6 O

Formal charge

0

Molecular weight

320.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4
SMILES CACTVS 3.385 NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2cc3nc(NCCc4ccccc4)[nH]c3cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N

IUPAC InChI

InChI=1S/C17H16N6O/c18-16-20-12-9-14-13(8-11(12)15(24)23-16)21-17(22-14)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,21,22)(H3,18,20,23,24)

IUPAC InChI key

IGMWKNNADHYQOB-UHFFFAOYSA-N
2YV

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-29

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned