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BioLiP

PDB CCD ID: 1FO
Number of entries in BioLiP: 2
Chemical formula: C17 H12 F N O5
InChI: 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: WQEAOCAOIXLGFY-OQLOTXMNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O
CACTVS 3.370OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2
ACDLabs 12.01O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2
CACTVS 3.370OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc(F)c2
Name:6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
ZINC: ZINC000103521901
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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