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XBR

Summary
Name:3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
Formula:C20 H19 Cl N2 O2
Formal charge:0
Formula weight:354.83 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.63-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)/t20-/m1/s1
InChIKeyInChI1.03LVUWGHOKMIGPFO-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(Cl)cc4
SMILESCACTVS3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[CH]1c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)O)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c3c([nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl

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PDB entries from 2024-08-07

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