Chemical Components in the PDB

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RH2 : Summary

Code

RH2

One-letter code

X

Molecule name

N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide
OpenEye OEToolkits 1.9.2 (2S)-6-azanyl-2-[(5-pyridin-3-ylthiophen-2-yl)methylamino]hexanamide

Formula

C16 H22 N4 O S

Formal charge

0

Molecular weight

318.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(NCc1sc(cc1)c2cccnc2)CCCCN)=O
SMILES CACTVS 3.385 NCCCC[CH](NCc1sc(cc1)c2cccnc2)C(N)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(cnc1)c2ccc(s2)CNC(CCCCN)C(=O)N
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NCc1sc(cc1)c2cccnc2)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cnc1)c2ccc(s2)CN[C@@H](CCCCN)C(=O)N

IUPAC InChI

InChI=1S/C16H22N4OS/c17-8-2-1-5-14(16(18)21)20-11-13-6-7-15(22-13)12-4-3-9-19-10-12/h3-4,6-7,9-10,14,20H,1-2,5,8,11,17H2,(H2,18,21)/t14-/m0/s1

IUPAC InChI key

KBSBPTGVGQZWKP-AWEZNQCLSA-N
RH2

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-28

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned