Chemical Components in the PDB

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5H3 : Summary

Code

5H3

One-letter code

X

Molecule name

N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N-[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenyl]thiophene-2-carboximidamide

Formula

C20 H20 F N3 S

Formal charge

0

Molecular weight

353.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCNCc2cc(ccc2)NC(=[N@H])c3sccc3
SMILES CACTVS 3.370 Fc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)CCNCc2cccc(c2)NC(=N)c3cccs3
Canonical SMILES CACTVS 3.370 Fc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cccs1)/Nc2cccc(c2)CNCCc3cccc(c3)F

IUPAC InChI

InChI=1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)

IUPAC InChI key

QJSHZJYEBIUVCD-UHFFFAOYSA-N
5H3

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned