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BioLiP

PDB CCD ID: 5Y6
Number of entries in BioLiP: 1
Chemical formula: C20 H21 Cl N4 O4 S
InChI: InChI=1S/C20H21ClN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26)
InChIKey: ZNMSRFYDOSAZLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CC4)CNC(=O)O5)Cl
CACTVS 3.385CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5
Name:8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
ChEMBL: CHEMBL3799307
ZINC: ZINC000263621348
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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