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Summary Geometry Related PDB entries

A1C4I

Summary

Name:	N~2~-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N~1~-methyl-N~1~-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}ethanediamide
Synonyms:	TNG456
Formula:	C18 H17 F3 N6 O2
Formal charge:	0
Formula weight:	406.362 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N~2~-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N~1~-methyl-N~1~-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}ethanediamide
OpenEye OEToolkits	3.1.0.0	~{N}-(4-azanyl-1~{H}-pyrazolo[4,3-c]pyridin-7-yl)-~{N}'-methyl-~{N}'-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1)C(C)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[NH]c12
InChI	InChI	1.06	InChI=1S/C18H17F3N6O2/c1-9(10-3-5-11(6-4-10)18(19,20)21)27(2)17(29)16(28)25-13-8-23-15(22)12-7-24-26-14(12)13/h3-9H,1-2H3,(H2,22,23)(H,24,26)(H,25,28)/t9-/m1/s1
InChIKey	InChI	1.06	OINIYYUSEMFTHV-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1ccc(cc1)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N

254917

PDB entries from 2026-06-10

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