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BioLiP

PDB CCD ID: 0X6
Number of entries in BioLiP: 1
Chemical formula: C17 H12 Cl2 N4 O2
InChI: InChI=1S/C17H12Cl2N4O2/c18-12-5-9(8-20)6-13(19)15(12)17(25)22-11-3-4-21-14(7-11)23-16(24)10-1-2-10/h3-7,10H,1-2H2,(H2,21,22,23,24,25)
InChIKey: RNSIQMSJBYJUOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3
OpenEye OEToolkits 1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3
Name:2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
ChEMBL: CHEMBL2387124
ZINC: ZINC000095920928
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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