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BioLiP

PDB CCD ID: LT9
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Cl N2 O2
InChI: InChI=1S/C17H15ClN2O2/c1-11-5-6-19-10-15(11)20-16(22)17(8-14(21)9-17)12-3-2-4-13(18)7-12/h2-7,10H,8-9H2,1H3,(H,20,22)
InChIKey: NYGOHBKHNOCJCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1C)C1(CC(=O)C1)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(c3)Cl
CACTVS 3.385Cc1ccncc1NC(=O)C2(CC(=O)C2)c3cccc(Cl)c3
Name:1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)-3-oxocyclobutane-1-carboxamide
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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