Chemical Components in the PDB

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E2M : Summary

Code

E2M

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 10.04 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
OpenEye OEToolkits 1.5.0 4-[[2-[4-[(E)-3-morpholin-4-yl-3-oxo-prop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylic acid

Formula

C29 H29 F6 N O5 S

Formal charge

0

Molecular weight

617.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)CC1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
SMILES CACTVS 3.341 OC(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4

IUPAC InChI

InChI=1S/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+

IUPAC InChI key

AXSOGTWJBSDWJQ-WZEPYWGYSA-N
E2M

wwPDB Information

Atom count

71 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned