Chemical Components in the PDB

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556 : Summary

Code

556

One-letter code

X

Molecule name

3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
OpenEye OEToolkits 1.7.6 3-thiophen-2-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

Formula

C10 H10 N2 S

Formal charge

0

Molecular weight

190.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(n2c1CCC2)c3sccc3
SMILES CACTVS 3.385 C1Cn2c(C1)ncc2c3sccc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)c2cnc3n2CCC3
Canonical SMILES CACTVS 3.385 C1Cn2c(C1)ncc2c3sccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)c2cnc3n2CCC3

IUPAC InChI

InChI=1S/C10H10N2S/c1-4-10-11-7-8(12(10)5-1)9-3-2-6-13-9/h2-3,6-7H,1,4-5H2

IUPAC InChI key

LYZIBEKPTIUDDV-UHFFFAOYSA-N
556

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-12

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned