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SummaryGeometryRelated PDB entries

RID

Summary
Name:(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Formula:C30 H37 F N2 O7 S
Formal charge:0
Formula weight:588.687 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits1.5.0(3R,5R)-7-[2-(4-fluorophenyl)-4-morpholin-4-ylsulfonyl-3-phenyl-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(N1CCOCC1)c4c(c2ccccc2)c(c3ccc(F)cc3)n(c4C(C)C)CCC(O)CC(O)CC(=O)O
SMILES_CANONICALCACTVS3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4
SMILESCACTVS3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4
SMILESOpenEye OEToolkits1.5.0CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4
InChIInChI1.03InChI=1S/C30H37FN2O7S/c1-20(2)28-30(41(38,39)32-14-16-40-17-15-32)27(21-6-4-3-5-7-21)29(22-8-10-23(31)11-9-22)33(28)13-12-24(34)18-25(35)19-26(36)37/h3-11,20,24-25,34-35H,12-19H2,1-2H3,(H,36,37)/t24-,25-/m1/s1
InChIKeyInChI1.03XLVZRBHNHHAPDT-JWQCQUIFSA-N

222415

건을2024-07-10부터공개중

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