SEQ2FUN

BioLiP

PDB CCD ID: NW0
Number of entries in BioLiP: 1
Chemical formula: C15 H15 Cl N2 O
InChI: InChI=1S/C15H15ClN2O/c1-11-7-8-17-10-14(11)18-15(19)6-5-12-3-2-4-13(16)9-12/h2-4,7-10H,5-6H2,1H3,(H,18,19)
InChIKey: CQMIDRCPLJZCFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)CCc2cccc(c2)Cl
CACTVS 3.385Cc1ccncc1NC(=O)CCc2cccc(Cl)c2
ACDLabs 12.01O=C(Nc1cnccc1C)CCc1cccc(Cl)c1
Name:3-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).