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BioLiP

PDB CCD ID: I9W
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N6 O3
InChI: InChI=1S/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)NC(=O)NC(=O)C(C)(C)C)Oc2ccnc(c2)c3cnn(c3)C
CACTVS 3.385Cn1cc(cn1)c2cc(Oc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3C)ccn2
ACDLabs 12.01Cn1cc(cn1)c1nccc(Oc2ccc(NC(=O)NC(=O)C(C)(C)C)nc2C)c1
Name:2,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
ChEMBL: CHEMBL5195204
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)(download the PDF file).
  • 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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