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4VL

Summary
Name:1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
Formula:C18 H19 F N2 O3
Formal charge:0
Formula weight:330.353 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
OpenEye OEToolkits1.9.21-[5-[2-fluoranyl-5-(hydroxymethyl)phenyl]pyridin-2-yl]piperidine-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3c(F)c(c2ccc(N1CCC(C(O)=O)CC1)nc2)cc(c3)CO
InChIInChI1.03InChI=1S/C18H19FN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24)
InChIKeyInChI1.03OFHIABIZEVXVEE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(O)=O
SMILESCACTVS3.385OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3)C(=O)O)F
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3)C(=O)O)F

221051

PDB entries from 2024-06-12

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