Chemical Components in the PDB

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H25 : Summary

Code

H25

One-letter code

X

Molecule name

5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.0 5-chloro-N-[(1S,3S,4S)-1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]-4-hydroxy-pyrrolidin-3-yl]thiophene-2-carboxamide

Formula

C22 H20 Cl F N4 O4 S

Formal charge

0

Molecular weight

490.935 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC3C(O)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
SMILES CACTVS 3.341 O[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(C(C3)O)NC(=O)c4ccc(s4)Cl
Canonical SMILES CACTVS 3.341 O[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H]([C@H](C3)O)NC(=O)c4ccc(s4)Cl

IUPAC InChI

InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1

IUPAC InChI key

ARAVOODWJJJNBY-IRXDYDNUSA-N
H25

wwPDB Information

Atom count

53 (33 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