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BioLiP

PDB CCD ID: MNN
Number of entries in BioLiP: 4
Chemical formula: C8 H7 N O
InChI: InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
InChIKey: NNICRUQPODTGRU-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@H](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](C#N)O
CACTVS 3.341O[CH](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C#N)O
ACDLabs 10.04N#CC(O)c1ccccc1
Name:(S)-MANDELIC ACID NITRILE;
(S)-HYDROXY(PHENYL)ACETONITRILE
DrugBank: DB04737
ZINC: ZINC000008100869
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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