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BioLiP

PDB CCD ID: 5Y7
Number of entries in BioLiP: 1
Chemical formula: C24 H31 Cl N4 O3 S
InChI: InChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3
InChIKey: GRKOQLWARQVTPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4
OpenEye OEToolkits 2.0.4CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CCCN5CCOC)CC4)Cl
Name:5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide
ChEMBL: CHEMBL3798778
ZINC: ZINC000263620473
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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