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BioLiP

PDB CCD ID: 1UZ
Number of entries in BioLiP: 2
Chemical formula: C16 H9 N O2
InChI: InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H
InChIKey: VDQXIGZGRYCKAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
CACTVS 3.370O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N
Name:4-(4-oxo-4H-chromen-2-yl)benzonitrile
ChEMBL: CHEMBL2431802
ZINC: ZINC000039119560
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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