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BioLiP

PDB CCD ID: 071
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N8 O2
InChI: InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
OpenEye OEToolkits 1.7.0Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C
CACTVS 3.352COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5
Name:8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
ChEMBL: CHEMBL1094408
ZINC: ZINC000049113058
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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