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Summary Geometry Related PDB entries

53K

Summary

Name:	2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
Formula:	C22 H19 N3 O2
Formal charge:	0
Formula weight:	357.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
OpenEye OEToolkits	1.9.2	2-(2-methylphenoxy)-5-[(4-phenyl-1,2,3-triazol-1-yl)methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C
InChI	InChI	1.03	InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3
InChIKey	InChI	1.03	RXXUNJCEEGMOQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
SMILES	CACTVS	3.385	Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4

223790

數據於2024-08-14公開中

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