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Summary Geometry Related PDB entries

X8I

Summary

Name:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
Formula:	C17 H13 N3 O2
Formal charge:	0
Formula weight:	291.304 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
OpenEye OEToolkits	1.6.1	7-(3-hydroxyphenyl)-5-methyl-2H-[1,2,4]triazolo[4,5-a]quinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
SMILES_CANONICAL	CACTVS	3.352	CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
SMILES	CACTVS	3.352	CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
SMILES	OpenEye OEToolkits	1.6.1	CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
InChI	InChI	1.03	InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
InChIKey	InChI	1.03	UWWPFTOELGGCIL-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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