Chemical Components in the PDB

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0EV : Summary

Code

0EV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C26 H32 N6 O

Formal charge

0

Molecular weight

444.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5
SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O

IUPAC InChI

InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)

IUPAC InChI key

WJSLFMAXPWEECW-UHFFFAOYSA-N
0EV

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-09

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned