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BioLiP

PDB CCD ID: 244
Number of entries in BioLiP: 4
Chemical formula: C16 H11 N O3
InChI: InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
InChIKey: ZKJVCUXZMYKTLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O
ACDLabs 10.04N#CCc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
Name:[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
ChEMBL: CHEMBL184151
DrugBank: DB06927
ZINC: ZINC000016051648
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)(download the PDF file).
  • 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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