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BioLiP

PDB CCD ID: P75
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N6 O7 S
InChI: InChI=1S/C19H22N6O7S/c1-11-7-24(19(28)21-18(11)27)17-6-15(16(9-26)32-17)25-8-12(22-23-25)10-31-13-2-4-14(5-3-13)33(20,29)30/h2-5,7-8,15-17,26H,6,9-10H2,1H3,(H2,20,29,30)(H,21,27,28)/t15-,16+,17+/m0/s1
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(COc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)COc4ccc(cc4)S(=O)(=O)N
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)COc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(COc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O
Name:4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide
ChEMBL: CHEMBL4638841
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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