Chemical Components in the PDB

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XBV : Summary

Code

XBV

One-letter code

X

Molecule name

(3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4R)-N-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits 1.6.1 (1R,3R,4R)-N'-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]pyrrolidine-3,4-dicarboxamide

Formula

C24 H21 Cl F3 N5 O3

Formal charge

0

Molecular weight

519.903 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C(C(=O)Nc3ncc(Cl)cc3)C4
SMILES CACTVS 3.352 FC(F)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F
Canonical SMILES CACTVS 3.352 FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4ccc(cn4)Cl)CC(F)F

IUPAC InChI

InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1

IUPAC InChI key

DVMCMTVFXINJGW-IRXDYDNUSA-N
XBV

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned