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BioLiP

PDB CCD ID: YBP
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N2 O
InChI: InChI=1S/C12H11ClN2O/c1-2-11(16)14-10-7-6-8-4-3-5-9(13)12(8)15-10/h3-7H,2H2,1H3,(H,14,15,16)
InChIKey: YMMWAAJZXZXXIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc2cccc(Cl)c2n1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2cccc(c2n1)Cl
Name:~{N}-(8-chloranylquinolin-2-yl)propanamide
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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