Chemical Components in the PDB

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0O1 : Summary

Code

0O1

One-letter code

X

Molecule name

6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-4-[2-(cyclopentylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C25 H31 N7 O

Formal charge

0

Molecular weight

445.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCC5
SMILES CACTVS 3.370 NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N
Canonical SMILES CACTVS 3.370 NC1=Nc2c(CCNCC3CCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N

IUPAC InChI

InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33)

IUPAC InChI key

RDFXKIVPJRMHKW-UHFFFAOYSA-N
0O1

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-17

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned