PDB Chemical Component E2M

Ideal Model

Chemical Description

Name cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Formula C29 H29 F6 N O5 S
Formal charge 0
Molecular weight 617.600 g/mol
Component type NON-POLYMER

Chemical features

Atom count 71
Chiral atom count 0
Bond count 74
Aromatic bond count 12

Chemical Identifiers

Systematic name (ACDLabs) cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Systematic name (OpenEye OEToolkits) 4-[[2-[4-[(E)-3-morpholin-4-yl-3-oxo-prop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
SMILES (CACTVS) OC(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
Stereo SMILES (OpenEye) c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4
InChI descriptor InChI=1/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+/f/h38H
InChIKey descriptor AXSOGTWJBSDWJQ-AMGZAWBIDM

Status Information

Last modified 2008-10-14
Created 2008-08-07
Release status REL
Model PDB code 3E2M
Processing site RCSB