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SummaryGeometryRelated PDB entries

HR1

Summary
Name:(3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Formula:C33 H33 F N2 O5
Formal charge:0
Formula weight:556.624 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,5R)-7-[1-(4-fluorophenyl)-3-(1-methylethyl)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits1.5.0(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-5-phenyl-3-propan-2-yl-pyrrolo[5,4-c]quinolin-2-yl]-3,5-dihydroxy-heptanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC(O)CC(O)CCc3c(c2c1c(cccc1)N(C(=O)c2n3C(C)C)c4ccccc4)c5ccc(F)cc5
SMILES_CANONICALCACTVS3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5
SMILESCACTVS3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)n1c(c(c-2c1C(=O)N(c3c2cccc3)c4ccccc4)c5ccc(cc5)F)CC[C@H](C[C@H](CC(=O)O)O)O
SMILESOpenEye OEToolkits1.5.0CC(C)n1c(c(c-2c1C(=O)N(c3c2cccc3)c4ccccc4)c5ccc(cc5)F)CCC(CC(CC(=O)O)O)O
InChIInChI1.03InChI=1S/C33H33FN2O5/c1-20(2)35-28(17-16-24(37)18-25(38)19-29(39)40)30(21-12-14-22(34)15-13-21)31-26-10-6-7-11-27(26)36(33(41)32(31)35)23-8-4-3-5-9-23/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,39,40)/t24-,25-/m1/s1
InChIKeyInChI1.03UFHOPRVARZPTSH-JWQCQUIFSA-N

223532

PDB entries from 2024-08-07

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