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Summary Geometry Related PDB entries

A1BU3

Summary

Name:	(7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine
Formula:	C21 H22 F N3 O
Formal charge:	0
Formula weight:	351.417 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(7P)-7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoro-4-methylquinolin-2-amine
OpenEye OEToolkits	3.1.0.0	7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-6-fluoranyl-4-methyl-quinolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCc1cc(ccc1OCC1CC1)c1cc2nc(N)cc(C)c2cc1F
InChI	InChI	1.06	InChI=1S/C21H22FN3O/c1-12-6-21(24)25-19-9-17(18(22)8-16(12)19)14-4-5-20(15(7-14)10-23)26-11-13-2-3-13/h4-9,13H,2-3,10-11,23H2,1H3,(H2,24,25)
InChIKey	InChI	1.06	RZKMSTBKXJRLJH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc2cc(c(F)cc12)c3ccc(OCC4CC4)c(CN)c3
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(c(F)cc12)c3ccc(OCC4CC4)c(CN)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc2c1cc(c(c2)c3ccc(c(c3)CN)OCC4CC4)F)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc2c1cc(c(c2)c3ccc(c(c3)CN)OCC4CC4)F)N

247947

PDB entries from 2026-01-21

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