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BioLiP

PDB CCD ID: LBO
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N2 O
InChI: InChI=1S/C17H18N2O/c1-12-7-8-18-11-16(12)19-17(20)10-13-3-2-4-15(9-13)14-5-6-14/h2-4,7-9,11,14H,5-6,10H2,1H3,(H,19,20)
InChIKey: PTTAFUMPUWHBTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1C)Cc1cccc(c1)C1CC1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1ccncc1NC(=O)Cc2cccc(c2)C3CC3
Name:2-(3-cyclopropylphenyl)-N-(4-methylpyridin-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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