Chemical Components in the PDB

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492 : Summary

Code

492

One-letter code

X

Molecule name

1-(2,2'-bithiophen-5-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(2,2'-bithiophen-5-yl)methanamine
OpenEye OEToolkits 1.5.0 (5-thiophen-2-ylthiophen-2-yl)methanamine

Formula

C9 H9 N S2

Formal charge

0

Molecular weight

195.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 s2c(c1sc(cc1)CN)ccc2
SMILES CACTVS 3.341 NCc1sc(cc1)c2sccc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)c2ccc(s2)CN
Canonical SMILES CACTVS 3.341 NCc1sc(cc1)c2sccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)c2ccc(s2)CN

IUPAC InChI

InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2

IUPAC InChI key

FHYTVXBZSXZMGD-UHFFFAOYSA-N
492

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned