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BioLiP

PDB CCD ID: AXB
Number of entries in BioLiP: 3
Chemical formula: C24 H21 N5 O6 S2
InChI: InChI=1S/C24H21N5O6S2/c25-17-18(20(31)19(17)30)29-5-3-12-2-1-11(7-13(12)9-29)8-26-23(33)21-27-22(32)16-14-4-6-37(34,35)10-15(14)36-24(16)28-21/h1-2,7H,3-6,8-10,25H2,(H,26,33)(H,27,28,32)
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C(=O)N3)C[N@@](CC2)C6=C(C(=O)C6=O)N
CACTVS 3.341NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](=O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O
ACDLabs 10.04O=C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6
OpenEye OEToolkits 1.5.0c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C(=O)N3)CN(CC2)C6=C(C(=O)C6=O)N
Name:N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide
ChEMBL: CHEMBL460725
ZINC: ZINC000100416718
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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