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Summary Geometry Related PDB entries

8D1

Summary

Name:	5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
Formula:	C18 H20 N6 O
Formal charge:	0
Formula weight:	336.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
OpenEye OEToolkits	2.0.6	5-azanyl-~{N}-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-1,2,3-triazole-4-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(\NCc1c(OC)cccc1)(c3c(nn(c2cccc(C)c2)n3)N)=N
InChI	InChI	1.03	InChI=1S/C18H20N6O/c1-12-6-5-8-14(10-12)24-22-16(18(20)23-24)17(19)21-11-13-7-3-4-9-15(13)25-2/h3-10H,11H2,1-2H3,(H2,19,21)(H2,20,23)
InChIKey	InChI	1.03	UJHUYWLZLDBDSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3
SMILES	CACTVS	3.385	COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[H]/N=C(/c1c(nn(n1)c2cccc(c2)C)N)\NCc3ccccc3OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)n2nc(c(n2)N)C(=N)NCc3ccccc3OC

227111

数据于2024-11-06公开中

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