Chemical Components in the PDB

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SAQ : Summary

Code

SAQ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H11 N5 O S

Formal charge

0

Molecular weight

297.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4
SMILES CACTVS 3.341 O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O
Canonical SMILES CACTVS 3.341 O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O

IUPAC InChI

InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)

IUPAC InChI key

FVWYYSMTACIDCC-UHFFFAOYSA-N
SAQ

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned