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SummaryGeometryRelated PDB entries

A1BUF

Summary
Name:(2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol
Formula:C17 H16 F N3 O
Formal charge:0
Formula weight:297.327 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2M)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)-5-(aminomethyl)phenol
OpenEye OEToolkits3.1.0.05-(aminomethyl)-2-(2-azanyl-6-fluoranyl-4-methyl-quinolin-7-yl)phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NCc1ccc(c2cc3nc(N)cc(C)c3cc2F)c(O)c1
InChIInChI1.06InChI=1S/C17H16FN3O/c1-9-4-17(20)21-15-7-13(14(18)6-12(9)15)11-3-2-10(8-19)5-16(11)22/h2-7,22H,8,19H2,1H3,(H2,20,21)
InChIKeyInChI1.06HSYNPKNGWVSVIB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CN)cc3O
SMILESCACTVS3.385Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CN)cc3O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CN)F)N
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CN)F)N

247947

PDB entries from 2026-01-21

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