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BioLiP

PDB CCD ID: RKY
Number of entries in BioLiP: 3
Chemical formula: C13 H14 O5
InChI: InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)
InChIKey: RQYNFIARXFWNDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCC(=O)c1ccc2OCCCOc2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2
ACDLabs 12.01c1cc(C(CCC(O)=O)=O)cc2c1OCCCO2
Name:4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
ChEMBL: CHEMBL1349957
ZINC: ZINC000003888072
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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