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BioLiP

PDB CCD ID: JMD
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N O
InChI: InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
InChIKey: RBSJBNYPTGMZIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCc1ccc(cc1)C#N
OpenEye OEToolkits 2.0.6c1cc(ccc1CCO)C#N
ACDLabs 12.01C(c1ccc(CCO)cc1)#N
Name:4-(2-hydroxyethyl)benzonitrile
ChEMBL: CHEMBL4534422
ZINC: ZINC000000167006
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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