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BioLiP

PDB CCD ID: 39P
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N7 O3
InChI: InChI=1S/C22H23N7O3/c1-4-8-23-22(31)16-11-29-19(14(16)3)20(24-12-25-29)26-17-10-15(6-5-13(17)2)21(30)27-18-7-9-32-28-18/h5-7,9-12H,4,8H2,1-3H3,(H,23,31)(H,24,25,26)(H,27,28,30)
InChIKey: MCTUUCHJENITIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4ccon4)c2c1C
ACDLabs 12.01O=C(c3ccc(c(Nc2ncnn1c2c(c(C(=O)NCCC)c1)C)c3)C)Nc4nocc4
OpenEye OEToolkits 1.7.0CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)Nc4ccon4
Name:4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
ChEMBL: CHEMBL1230070
ZINC: ZINC000058660604
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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