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SummaryGeometryRelated PDB entries

E2M

Summary
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
Formula weight:617.6 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04cis-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 OEToolkits1.5.04-[[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

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)CC1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
SMILES_CANONICALCACTVS3.341OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
SMILESCACTVS3.341OC(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4
InChIInChI1.03InChI=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+
InChIKeyInChI1.03AXSOGTWJBSDWJQ-WZEPYWGYSA-N

218853

PDB entries from 2024-04-24

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