Chemical Components in the PDB

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455 : Summary

Code

455

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits 1.6.1 (1S,3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-1-sulfamoyl-pyrrolidine-3,4-dicarboxamide

Formula

C23 H21 Cl F N5 O5 S

Formal charge

0

Molecular weight

533.96 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(Cl)cc3)CN(S(=O)(=O)N)C4
SMILES CACTVS 3.352 N[S](=O)(=O)N1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.352 N[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1

IUPAC InChI key

GYWPDZGVFZEVMA-ROUUACIJSA-N
455

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