Chemical Components in the PDB

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S98 : Summary

Code

S98

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.0 6-amino-2-(thiophen-2-ylmethylamino)-1,7-dihydroimidazo[5,4-g]quinazolin-8-one

Formula

C14 H12 N6 O S

Formal charge

0

Molecular weight

312.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4
SMILES CACTVS 3.341 NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N

IUPAC InChI

InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)

IUPAC InChI key

IQKMJWDYMFWZRF-UHFFFAOYSA-N
S98

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned