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BioLiP

PDB CCD ID: KEJ
Number of entries in BioLiP: 2
Chemical formula: C18 H15 Cl N6 O2
InChI: InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
InChIKey: PBBLZBUJHLNSRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4
ACDLabs 12.01c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
Name:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL2178801
ZINC: ZINC000095574031
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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