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BioLiP

PDB CCD ID: 5W7
Number of entries in BioLiP: 1
Chemical formula: C24 H32 Cl N7 O4 S
InChI: InChI=1S/C24H32ClN7O4S/c1-14-23(32-24(29-14)19(13-22(25)30-32)28-11-10-27-15(2)33)16-4-9-20(36-3)21(12-16)37(34,35)31-18-7-5-17(26)6-8-18/h4,9,12-13,17-18,28,31H,5-8,10-11,26H2,1-3H3,(H,27,33)/t17-,18-
InChIKey: HORACVGDHNAIMC-IYARVYRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)N[C@@H]2CC[C@@H](N)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
OpenEye OEToolkits 2.0.4Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NC4CCC(CC4)N)OC
CACTVS 3.385COc1ccc(cc1[S](=O)(=O)N[CH]2CC[CH](N)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
Name:~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
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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