Chemical Components in the PDB

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N12 : Summary

Code

N12

One-letter code

X

Molecule name

N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R)-2-[(1-{[(6-carbamimidoylpyridin-3-yl)methyl]carbamoyl}cyclopentyl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]glycine
OpenEye OEToolkits 1.5.0 2-[[(2R)-1-[[1-[(6-carbamimidoylpyridin-3-yl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

Formula

C24 H36 N6 O4

Formal charge

0

Molecular weight

472.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CNC(C(=O)NC2(C(=O)NCc1cnc(C(=[N@H])N)cc1)CCCC2)CC3CCCCC3
SMILES CACTVS 3.341 NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)C(CC3CCCCC3)NCC(=O)O)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)/N

IUPAC InChI

InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1

IUPAC InChI key

OYDOPLZDDBTLCK-LJQANCHMSA-N
N12

wwPDB Information

Atom count

70 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned