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BioLiP

PDB CCD ID: 44Q
Number of entries in BioLiP: 2
Chemical formula: C20 H29 N9 O6 S2
InChI: InChI=1S/C20H29N9O6S2/c21-17-16-18(23-8-22-17)29(9-24-16)19-12(30)5-10(35-19)6-25-37(33,34)28-14(31)4-2-1-3-13-15-11(7-36-13)26-20(32)27-15/h8-13,15,19,25,30H,1-7H2,(H,28,31)(H2,21,22,23)(H2,26,27,32)/t10-,11-,12+,13-,15-,19+/m0/s1
InChIKey: CZQLNGUCLOAYQM-TVYLXWJSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(O)C5
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(CC(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N
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[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C[CH]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N
Name:3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
ChEMBL: CHEMBL3614084
ZINC: ZINC000263620341
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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