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BioLiP

PDB CCD ID: 44M
Number of entries in BioLiP: 2
Chemical formula: C20 H28 N12 O6 S2
InChI: InChI=1S/C20H28N12O6S2/c21-17-15-18(24-7-23-17)32(8-25-15)19-14(29-31-22)16(34)10(38-19)5-26-40(36,37)30-12(33)4-2-1-3-11-13-9(6-39-11)27-20(35)28-13/h7-11,13-14,16,19,26,34H,1-6H2,(H,30,33)(H2,21,23,24)(H2,27,28,35)/t9-,10+,11-,13-,14+,16+,19+/m0/s1
InChIKey: ADVDUOWDPHQFNE-FALSPVJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=[N+]=[N-]
ACDLabs 12.01[N-]=[N+]=N/C3C(C(CNS(NC(CCCCC2C1C(NC(N1)=O)CS2)=O)(=O)=O)OC3n5c4c(c(N)ncn4)nc5)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3N=[N+]=[N-]
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N=[N+]=[N-])N
Name:2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
ChEMBL: CHEMBL3614055
ZINC: ZINC000263620227
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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