Chemical Components in the PDB

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0WW : Summary

Code

0WW

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H28 N6 O S

Formal charge

0

Molecular weight

436.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cc4nc(nc4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5
SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
Canonical SMILES CACTVS 3.370 O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCc5sccc5)nc4cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O

IUPAC InChI

InChI=1S/C23H28N6OS/c30-22-18-11-19-21(29-23(28-19)25-13-16-7-4-10-31-16)17(20(18)26-14-27-22)8-9-24-12-15-5-2-1-3-6-15/h4,7,10-11,14-15,24H,1-3,5-6,8-9,12-13H2,(H2,25,28,29)(H,26,27,30)

IUPAC InChI key

YNWRNLSOYRMCNY-UHFFFAOYSA-N
0WW

wwPDB Information

Atom count

59 (31 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