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BioLiP

PDB CCD ID: UWR
Number of entries in BioLiP: 2
Chemical formula: C8 H7 Cl N2
InChI: InChI=1S/C8H7ClN2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8H,11H2/t8-/m0/s1
InChIKey: MHUPYXJSGAMNFY-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)[C@H](C#N)N
ACDLabs 12.01NC(C#N)c1cc(Cl)ccc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(C#N)N
CACTVS 3.385N[CH](C#N)c1cccc(Cl)c1
CACTVS 3.385N[C@@H](C#N)c1cccc(Cl)c1
Name:(2R)-amino(3-chlorophenyl)acetonitrile
ZINC: ZINC000020173836
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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