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Summary Geometry Related PDB entries

234

Summary

Name:	5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID
Synonyms:	COMPOUND 9
Formula:	C21 H16 F N O7
Formal charge:	0
Formula weight:	413.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(2-fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)isoxazole-3-carboxylic acid
OpenEye OEToolkits	1.5.0	5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]-1,2-oxazole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c3noc(c2c(F)ccc(/C=C/COc1cccc(O)c1C(=O)OC)c2)c3
SMILES_CANONICAL	CACTVS	3.341	COC(=O)c1c(O)cccc1OC/C=C/c2ccc(F)c(c2)c3onc(c3)C(O)=O
SMILES	CACTVS	3.341	COC(=O)c1c(O)cccc1OCC=Cc2ccc(F)c(c2)c3onc(c3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC(=O)c1c(cccc1OC\C=C\c2ccc(c(c2)c3cc(no3)C(=O)O)F)O
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)c1c(cccc1OCC=Cc2ccc(c(c2)c3cc(no3)C(=O)O)F)O
InChI	InChI	1.03	InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
InChIKey	InChI	1.03	QKHWJUMLYAYZFS-ONEGZZNKSA-N

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