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BioLiP

PDB CCD ID: O0R
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl N2 O
InChI: InChI=1S/C16H15ClN2O/c17-13-3-1-2-11(8-13)9-16(20)19-15-10-18-7-6-14(15)12-4-5-12/h1-3,6-8,10,12H,4-5,9H2,(H,19,20)
InChIKey: TVYREULMZIPGLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(CC(=O)Nc2cnccc2C3CC3)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3
ACDLabs 12.01O=C(Nc1cnccc1C1CC1)Cc1cccc(Cl)c1
Name:2-(3-chlorophenyl)-N-(4-cyclopropylpyridin-3-yl)acetamide
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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