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Summary Geometry Related PDB entries

UEY

Summary

Name:	7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C19 H17 N5
Formal charge:	0
Formula weight:	315.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits	2.0.7	7-[(1~{R})-1,2-diphenylethyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cccc(CC(c2cc(nc1c2nnn1)N)c3ccccc3)c4
InChI	InChI	1.03	InChI=1S/C19H17N5/c20-17-12-16(18-19(21-17)23-24-22-18)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H3,20,21,22,23,24)/t15-/m1/s1
InChIKey	InChI	1.03	PCFOKFFOSYNQNP-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc([C@H](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
SMILES	CACTVS	3.385	Nc1cc([CH](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@H](c2ccccc2)c3cc(nc4c3nn[nH]4)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(c2ccccc2)c3cc(nc4c3nn[nH]4)N

225399

数据于2024-09-25公开中

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