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BioLiP

PDB CCD ID: IJ5
Number of entries in BioLiP: 6
Chemical formula: C8 H6 Cl N O
InChI: InChI=1S/C8H6ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H/t8-/m0/s1
InChIKey: ZECLJEYAWRQVIB-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(C#N)O)Cl
CACTVS 3.385O[CH](C#N)c1ccccc1Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)[C@H](C#N)O)Cl
CACTVS 3.385O[C@@H](C#N)c1ccccc1Cl
Name:(2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile;
(R)-2-chloromandelonitrile
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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