Chemical Components in the PDB

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8NC : Summary

Code

8NC

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H24 F2 N4 O6 S

Formal charge

0

Molecular weight

546.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(OC)c(F)c3)CN(S(=O)(=O)C)C4
SMILES CACTVS 3.352 COc1ccc(NC(=O)[CH]2CN(C[CH]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F
SMILES OpenEye OEToolkits 1.6.1 COc1ccc(cc1F)NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C
Canonical SMILES CACTVS 3.352 COc1ccc(NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F
Canonical SMILES OpenEye OEToolkits 1.6.1 COc1ccc(cc1F)NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C

IUPAC InChI

InChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1

IUPAC InChI key

JORQWQCWRYRBEL-ROUUACIJSA-N
8NC

wwPDB Information

Atom count

62 (38 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