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BioLiP

PDB CCD ID: 38P
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N6 O2
InChI: InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
InChIKey: GDTQLZHHDRRBEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)NCCC
OpenEye OEToolkits 1.7.0CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4
CACTVS 3.370CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
Name:4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
ChEMBL: CHEMBL1230065
DrugBank: DB12696
ZINC: ZINC000036475284
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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