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Summary Geometry Related PDB entries

A1BUH

Summary

Name:	(2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol
Formula:	C18 H18 F N3 O
Formal charge:	0
Formula weight:	311.353 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol
OpenEye OEToolkits	3.1.0.0	5-(2-azanylethyl)-2-(2-azanyl-6-fluoranyl-4-methyl-quinolin-7-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCc1ccc(c2cc3nc(N)cc(C)c3cc2F)c(O)c1
InChI	InChI	1.06	InChI=1S/C18H18FN3O/c1-10-6-18(21)22-16-9-14(15(19)8-13(10)16)12-3-2-11(4-5-20)7-17(12)23/h2-3,6-9,23H,4-5,20H2,1H3,(H2,21,22)
InChIKey	InChI	1.06	VJYLZSYPPRLAQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CCN)cc3O
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CCN)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CCN)F)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CCN)F)N

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