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Summary Geometry Related PDB entries

A1JGI

Summary

Name:	(2~{R})-2-[2-(benzotriazol-1-yl)ethanoyl-methyl-amino]-2-(3-fluorophenyl)ethanamide
Formula:	C17 H16 F N5 O2
Formal charge:	0
Formula weight:	341.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-(benzotriazol-1-yl)ethanoyl-methyl-amino]-2-(3-fluorophenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H16FN5O2/c1-22(16(17(19)25)11-5-4-6-12(18)9-11)15(24)10-23-14-8-3-2-7-13(14)20-21-23/h2-9,16H,10H2,1H3,(H2,19,25)/t16-/m1/s1
InChIKey	InChI	1.06	ULGRLEZJIFPGJR-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN([C@@H](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23
SMILES	CACTVS	3.385	CN([CH](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN([C@H](c1cccc(c1)F)C(=O)N)C(=O)Cn2c3ccccc3nn2
SMILES	OpenEye OEToolkits	2.0.7	CN(C(c1cccc(c1)F)C(=O)N)C(=O)Cn2c3ccccc3nn2

239149

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