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BioLiP

PDB CCD ID: C1F
Number of entries in BioLiP: 4
Chemical formula: C12 H16 O5
InChI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey: WMCQWXZMVIETAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCc1oc(CCC(O)=O)c(C(O)=O)c1C
OpenEye OEToolkits 1.5.0CCCc1c(c(c(o1)CCC(=O)O)C(=O)O)C
ACDLabs 10.04O=C(O)CCc1oc(c(c1C(=O)O)C)CCC
Name:3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
ChEMBL: CHEMBL1231562
DrugBank: DB07517
ZINC: ZINC000005844289
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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