Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CPX : Summary

Code

CPX

One-letter code

X

Molecule name

N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R,3S)-1-[N-(cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.5.0 N-[(2R,3S)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methyl-butanoyl]-2-(1-methanoylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

Formula

C24 H38 N4 O4

Formal charge

0

Molecular weight

446.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N2C(C(NC(=O)C1CC1)CC2)C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH]2C4(CCC4)C=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H](NC(=O)C3CC3)[C@H]2C4(CCC4)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4

IUPAC InChI

InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1

IUPAC InChI key

GCDRFILPPBOJLM-UFYCRDLUSA-N
CPX

wwPDB Information

Atom count

70 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned