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Summary Geometry Related PDB entries

1FO

Summary

Name:	6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Formula:	C17 H12 F N O5
Formal charge:	0
Formula weight:	329.279 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z,5E)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
OpenEye OEToolkits	1.7.6	6-[4-(3-fluorophenyl)carbonyl-1H-pyrrol-2-yl]-2-oxidanyl-4-oxidanylidene-hexa-2,5-dienoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2
InChI	InChI	1.03	InChI=1S/C17H12FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b5-4+,15-8-
InChIKey	InChI	1.03	WQEAOCAOIXLGFY-OQLOTXMNSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2
SMILES	CACTVS	3.370	OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O

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