Chemical Components in the PDB

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CRJ : Summary

Code

CRJ

One-letter code

X

Molecule name

N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE

Synonyms

N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYLAMINO]-PROPIONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
OpenEye OEToolkits 1.5.0 (2R)-N-(1-cyanocyclopropyl)-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

Formula

C20 H22 F4 N4 O4 S

Formal charge

0

Molecular weight

490.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3NC(CS(=O)(=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C(F)(F)F)CC3
SMILES CACTVS 3.341 Fc1ccc(cc1)[CH](N[CH](C[S](=O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC(=O)N2)C(=O)NC3(CC3)C#N)F
Canonical SMILES CACTVS 3.341 Fc1ccc(cc1)[C@H](N[C@@H](C[S](=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F

IUPAC InChI

InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1

IUPAC InChI key

JLPXDVXMMYRTKN-ZOBUZTSGSA-N
CRJ

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned