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BioLiP

PDB CCD ID: L3I
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl N2 O
InChI: InChI=1S/C16H17ClN2O/c1-11-7-8-18-10-14(11)19-15(20)16(2,3)12-5-4-6-13(17)9-12/h4-10H,1-3H3,(H,19,20)
InChIKey: QOWQEKIGADCHLL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl
ACDLabs 12.01O=C(Nc1cnccc1C)C(C)(C)c1cccc(Cl)c1
CACTVS 3.385Cc1ccncc1NC(=O)C(C)(C)c2cccc(Cl)c2
Name:2-(3-chlorophenyl)-2-methyl-N-(4-methylpyridin-3-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).
  • 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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