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BioLiP Library

PDB CCD ID: A1ADB
Number of entries in BioLiP: 0
Chemical formula: C33 H35 N9 O
InChI: InChI=1S/C33H35N9O/c1-22-16-31(40-33(34)36-22)38-26-17-23(21-42-14-12-41(2)13-15-42)18-27(20-26)39-32(43)24-6-5-7-25(19-24)37-30-10-11-35-29-9-4-3-8-28(29)30/h3-11,16-20H,12-15,21H2,1-2H3,(H,35,37)(H,39,43)(H3,34,36,38,40)
InChIKey: HSJHGRCPBQHRPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C
CACTVS 3.385CN1CCN(CC1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc(Nc6cc(C)nc(N)n6)c2
ACDLabs 12.01Cc1cc(nc(N)n1)Nc1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c1)CN1CCN(C)CC1
Name:N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
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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