Chemical Components in the PDB

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F2J : Summary

Code

F2J

One-letter code

X

Molecule name

N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
OpenEye OEToolkits 2.0.6 ~{N}-(1-piperidin-4-ylindol-5-yl)thiophene-2-carboximidamide

Formula

C18 H20 N4 S

Formal charge

0

Molecular weight

324.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4
SMILES CACTVS 3.385 N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
SMILES OpenEye OEToolkits 2.0.6 c1cc(sc1)C(=N)Nc2ccc3c(c2)ccn3C4CCNCC4
Canonical SMILES CACTVS 3.385 N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\c1cccs1)/Nc2ccc3c(c2)ccn3C4CCNCC4

IUPAC InChI

InChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)

IUPAC InChI key

XLCWIOAUURXLIX-UHFFFAOYSA-N
F2J

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-26

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned