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BioLiP

PDB CCD ID: 0X5
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Cl2 N3 O2
InChI: InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)
InChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3
Name:2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
ChEMBL: CHEMBL2387224
ZINC: ZINC000095920668
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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