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BioLiP Library

PDB CCD ID: A08
Number of entries in BioLiP: 1
Chemical formula: C13 H8 Cl2 N2
InChI: InChI=1S/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H/t11-/m0/s1
InChIKey: KFUYTJBERFHHIL-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl
CACTVS 3.370Clc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2
OpenEye OEToolkits 1.7.6c1cc(nc(c1)Cl)C(C#N)c2ccc(cc2)Cl
ACDLabs 12.01Clc1nc(ccc1)C(C#N)c2ccc(Cl)cc2
CACTVS 3.370Clc1ccc(cc1)[CH](C#N)c2cccc(Cl)n2
Name:(2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile
ZINC: ZINC000001403103
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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