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BioLiP

PDB CCD ID: KEY
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N6 O2
InChI: InChI=1S/C18H15ClN6O2/c1-25-9-14(17(24-25)12-5-11(19)3-4-15(12)27-2)22-18(26)13-8-20-6-10-7-21-23-16(10)13/h3-9H,1-2H3,(H,21,23)(H,22,26)
InChIKey: NBFASNUBTMTAFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(c3nn(cc3NC(=O)c1cncc2c1nnc2)C)cc(Cl)ccc4OC
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cncc4c3[nH]nc4
CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn[nH]c34
Name:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
ChEMBL: CHEMBL4788474
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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