Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CDO : Summary

Code

CDO

One-letter code

X

Molecule name

2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R)-2-[(2S)-2-{[(6-carbamimidoylpyridin-3-yl)methyl]carbamoyl}-2,5-dihydro-1H-pyrrol-1-yl]-1-(cyclohexylmethyl)-2-oxoethyl]glycine
OpenEye OEToolkits 1.5.0 2-[[(2R)-1-[(2S)-2-[(6-carbamimidoylpyridin-3-yl)methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

Formula

C23 H32 N6 O4

Formal charge

0

Molecular weight

456.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)C(NCC(=O)O)CC2CCCCC2
SMILES CACTVS 3.341 NC(=N)c1ccc(CNC(=O)[CH]2C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc(cn1)CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N

IUPAC InChI

InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1

IUPAC InChI key

DSEQCUGXKCOSSU-MOPGFXCFSA-N
CDO

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned