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Summary Geometry Related PDB entries

65V

Summary

Name:	3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
Formula:	C24 H15 F N4 O4
Formal charge:	0
Formula weight:	442.399 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
OpenEye OEToolkits	2.0.4	3-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]quinolin-5-yl]oxybenzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
InChI	InChI	1.03	InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
InChIKey	InChI	1.03	RXHQCISHMPQZDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1
SMILES	CACTVS	3.385	OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O

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PDB entries from 2024-08-07

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