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BioLiP

PDB CCD ID: 0XP
Number of entries in BioLiP: 1
Chemical formula: C17 H11 Cl2 F N4 O2
InChI: InChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1
InChIKey: TZBYGJGLZFYXII-GXFFZTMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3F
CACTVS 3.370F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2
CACTVS 3.370F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F
OpenEye OEToolkits 1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)[C@H]3C[C@H]3F
Name:2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
ChEMBL: CHEMBL2387221
ZINC: ZINC000095920927
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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