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BioLiP

PDB CCD ID: 1YE
Number of entries in BioLiP: 17
Chemical formula: C17 H14 O4
InChI: InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
ACDLabs 12.01O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
Name:(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
ChEMBL: CHEMBL71263
DrugBank: DB06235
ZINC: ZINC000003777432
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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