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S61

Summary
Name:(S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
Formula:C20 H18 F N3 O4
Formal charge:0
Formula weight:383.373 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-3-({[1-(2-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
OpenEye OEToolkits1.9.2(3S)-3-[[2-(2-fluorophenyl)-3-oxidanylidene-1H-pyrazol-5-yl]carbonylamino]-3-(2-methylphenyl)propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c(F)cccc2)N3
InChIInChI1.03InChI=1S/C20H18FN3O4/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)/t15-/m0/s1
InChIKeyInChI1.03DGGLFHJMXJUSDG-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccccc1[C@H](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
SMILESCACTVS3.385Cc1ccccc1[CH](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccccc1[C@H](CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
SMILESOpenEye OEToolkits1.9.2Cc1ccccc1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F

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PDB entries from 2024-07-10

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