Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NMP : Summary

Code

NMP

One-letter code

X

Molecule name

2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R)-2-carbamimidamido-2-cyclohexylacetyl]glycyl-N-(3-sulfanylpropyl)-L-alaninamide
OpenEye OEToolkits 1.5.0 (2S)-2-[2-[[(2R)-2-carbamimidamido-2-cyclohexyl-ethanoyl]amino]ethanoylamino]-N-(3-sulfanylpropyl)propanamide

Formula

C17 H32 N6 O3 S

Formal charge

0

Molecular weight

400.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C
SMILES CACTVS 3.341 C[CH](NC(=O)CNC(=O)[CH](NC(N)=N)C1CCCCC1)C(=O)NCCCS
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NCCCS)NC(=O)CNC(=O)C(C1CCCCC1)NC(=N)N
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)NCCCS)NC(=O)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N

IUPAC InChI

InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1

IUPAC InChI key

YLLNYDDZOMCFDE-SMDDNHRTSA-N
NMP

wwPDB Information

Atom count

59 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned