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BioLiP

PDB CCD ID: 594
Number of entries in BioLiP: 2
Chemical formula: C20 H27 F N8 O7 S2
InChI: InChI=1S/C20H27FN8O7S2/c21-13-16(31)10(36-19(13)29-8-25-15-17(22)23-7-24-18(15)29)5-35-38(33,34)28-12(30)4-2-1-3-11-14-9(6-37-11)26-20(32)27-14/h7-11,13-14,16,19,31H,1-6H2,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t9-,10+,11-,13-,14-,16+,19+/m0/s1
InChIKey: XTTQQKAKULCXCM-ROPJLRCXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)F)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3F
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(F)C5O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)F)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3F
Name:9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
ChEMBL: CHEMBL3614068
ZINC: ZINC000263621235
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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