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BioLiP

PDB CCD ID: 3AQ
Number of entries in BioLiP: 1
Chemical formula: C8 H7 N O
InChI: InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChIKey: AYKYOOPFBCOXSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CCc1ccc(O)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1CC#N)O
CACTVS 3.385Oc1ccc(CC#N)cc1
Name:(4-hydroxyphenyl)acetonitrile
ZINC: ZINC000000164447
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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