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39X

Summary
Name:3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
Formula:C21 H16 F N3 O3
Formal charge:0
Formula weight:377.368 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
OpenEye OEToolkits1.9.2(2R)-3-(6-fluoranyl-1H-benzimidazol-2-yl)-2-(naphthalen-2-ylcarbonylamino)propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4
InChIInChI1.03InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyInChI1.03NKMPZFCFXCJBEY-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
SMILESCACTVS3.385OC(=O)[CH](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n3)F)C(=O)O
SMILESOpenEye OEToolkits1.9.2c1ccc2cc(ccc2c1)C(=O)NC(Cc3[nH]c4cc(ccc4n3)F)C(=O)O

246704

PDB entries from 2025-12-24

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