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SummaryGeometryRelated PDB entries

O5A

Summary
Name:trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
Formula:C27 H25 F8 N O5 S
Formal charge:0
Formula weight:627.543 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
OpenEye OEToolkits2.0.74-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]phenyl]pyrrolidin-1-yl]carbonylcyclohexane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(C(C(F)(F)F)(F)C(F)(F)F)ccc(c1)C3(CN(C(=O)C2CCC(CC2)C(O)=O)CC3)S(c4ccc(cc4)F)(=O)=O
InChIInChI1.03InChI=1S/C27H25F8NO5S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-36(15-24)22(37)16-1-3-17(4-2-16)23(38)39)18-5-7-19(8-6-18)25(29,26(30,31)32)27(33,34)35/h5-12,16-17H,1-4,13-15H2,(H,38,39)/t16-,17-,24-/m0/s1
InChIKeyInChI1.03AVHWMAVUUHFRKE-UAVUOLJFSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
SMILESCACTVS3.385OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1[C@@]2(CCN(C2)C(=O)C3CCC(CC3)C(=O)O)S(=O)(=O)c4ccc(cc4)F)C(C(F)(F)F)(C(F)(F)F)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2(CCN(C2)C(=O)C3CCC(CC3)C(=O)O)S(=O)(=O)c4ccc(cc4)F)C(C(F)(F)F)(C(F)(F)F)F

223532

PDB entries from 2024-08-07

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