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Summary Geometry Related PDB entries

NKY

Summary

Name:	3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
Formula:	C18 H17 F N6 O3
Formal charge:	0
Formula weight:	384.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
OpenEye OEToolkits	2.0.7	3-[[5-azanyl-1-(2-fluoranyl-6-methoxy-phenyl)carbonyl-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(C(=O)NC)cccc1Nc3nc(n(C(c2c(cccc2OC)F)=O)n3)N
InChI	InChI	1.03	InChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)
InChIKey	InChI	1.03	IKMWNWITXAECMQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1
SMILES	CACTVS	3.385	CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N

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