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Summary Geometry Related PDB entries

ULJ

Summary

Name:	5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
Formula:	C18 H17 Br F N5 O3
Formal charge:	0
Formula weight:	450.262 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits	2.0.7	5-azanyl-1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-~{N}-(2,5-dimethoxyphenyl)-1,2,3-triazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3ccc(OC)c(NC(=O)c2c(N)n(Cc1c(F)cc(cc1)Br)nn2)c3
InChI	InChI	1.03	InChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)
InChIKey	InChI	1.03	RAVNFJBKYUTEIC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
SMILES	CACTVS	3.385	COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)NC(=O)c2c(n(nn2)Cc3ccc(cc3F)Br)N)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)NC(=O)c2c(n(nn2)Cc3ccc(cc3F)Br)N)OC

226262

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