Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PFY : Summary

Code

PFY

One-letter code

X

Molecule name

(3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBONYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.6.1 (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

Formula

C32 H34 Cl2 N4 O4 S

Formal charge

0

Molecular weight

641.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(Cl)c1CS(=O)(=O)c2ccc3c(c2)/C(C(=O)N3)=C/c4c(c(c(n4)C)C(=O)N5CCCC5CN6CCCC6)C
SMILES CACTVS 3.352 Cc1[nH]c(C=C2C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[CH]5CN6CCCC6
SMILES OpenEye OEToolkits 1.6.1 Cc1c([nH]c(c1C(=O)N2CCCC2CN3CCCC3)C)C=C4c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl
Canonical SMILES CACTVS 3.352 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@H]5CN6CCCC6
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1c([nH]c(c1C(=O)N2CCC[C@H]2CN3CCCC3)C)\C=C/4\c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl

IUPAC InChI

InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m0/s1

IUPAC InChI key

OYONTEXKYJZFHA-MVUTXWCHSA-N
PFY

wwPDB Information

Atom count

77 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned