Chemical Components in the PDB

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LZI : Summary

Code

LZI

One-letter code

X

Molecule name

(4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide
OpenEye OEToolkits 1.5.0 (1R,2S,4R)-4-[(5-chlorothiophen-2-yl)carbonylamino]-N-(cyclopropylmethyl)-1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide

Formula

C27 H27 Cl F N5 O4 S

Formal charge

0

Molecular weight

572.051 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC4CC(C(=O)NCC1CC1)N(CC(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4)c5sc(Cl)cc5
SMILES CACTVS 3.341 Fc1cc(ccc1NC(=O)CN2C[CH](C[CH]2C(=O)NCC3CC3)NC(=O)c4sc(Cl)cc4)N5C=CC=CC5=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3C(=O)NCC4CC4)NC(=O)c5ccc(s5)Cl
Canonical SMILES CACTVS 3.341 Fc1cc(ccc1NC(=O)CN2C[C@@H](C[C@H]2C(=O)NCC3CC3)NC(=O)c4sc(Cl)cc4)N5C=CC=CC5=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3C(=O)NCC4CC4)NC(=O)c5ccc(s5)Cl

IUPAC InChI

InChI=1S/C27H27ClFN5O4S/c28-23-9-8-22(39-23)27(38)31-17-11-21(26(37)30-13-16-4-5-16)33(14-17)15-24(35)32-20-7-6-18(12-19(20)29)34-10-2-1-3-25(34)36/h1-3,6-10,12,16-17,21H,4-5,11,13-15H2,(H,30,37)(H,31,38)(H,32,35)/t17-,21+/m1/s1

IUPAC InChI key

LRFNMAKOTZSBFP-UTKZUKDTSA-N
LZI

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned