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Summary Geometry Related PDB entries

TNJ

Summary

Name:	7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
Formula:	C19 H22 F2 N4 O
Formal charge:	0
Formula weight:	360.401 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
OpenEye OEToolkits	2.0.7	4-(aminomethyl)-7-[(1~{S},5~{R})-1-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-3,6-bis(fluoranyl)-8-methyl-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
InChI	InChI	1.03	InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1
InChIKey	InChI	1.03	LZLLPIGCIXMSRM-GIGQVBGESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
SMILES	CACTVS	3.385	Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN

222415

数据于2024-07-10公开中

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