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BioLiP

PDB CCD ID: DHR
Number of entries in BioLiP: 3
Chemical formula: C8 H7 N O2
InChI: InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
InChIKey: HOOOPXDSCKBLFG-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C#N)O)O
CACTVS 3.341O[CH](C#N)c1ccc(O)cc1
CACTVS 3.341O[C@H](C#N)c1ccc(O)cc1
ACDLabs 10.04N#CC(O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](C#N)O)O
Name:(2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
DrugBank: DB03430
ZINC: ZINC000008100932
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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