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SummaryGeometryRelated PDB entries

RIE

Summary
Name:(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
Formula:C29 H36 F N3 O5
Formal charge:0
Formula weight:525.612 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits1.5.0(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-yl-pyrazol-3-yl]-3,5-dihydroxy-heptanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC(O)CC(O)CCc2c(c(nn2c1ccc(F)cc1)C(=O)N(C(c3ccccc3)C)C)C(C)C
SMILES_CANONICALCACTVS3.341CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(F)cc3
SMILESCACTVS3.341CC(C)c1c(CC[CH](O)C[CH](O)CC(O)=O)n(nc1C(=O)N(C)[CH](C)c2ccccc2)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)c1c(n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O
SMILESOpenEye OEToolkits1.5.0CC(C)c1c(n(nc1C(=O)N(C)C(C)c2ccccc2)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O
InChIInChI1.03InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23-,24-/m1/s1
InChIKeyInChI1.03MPDDTAJMJCESGV-CTUHWIOQSA-N

218500

PDB entries from 2024-04-17

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