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BioLiP

PDB CCD ID: I6C
Number of entries in BioLiP: 1
Chemical formula: C32 H34 F3 N7 O2
InChI: InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43)
InChIKey: QXTJBILZOATCLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3)c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1
Name:3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
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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