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BioLiP

PDB CCD ID: 44O
Number of entries in BioLiP: 2
Chemical formula: C20 H29 N9 O6 S2
InChI: InChI=1S/C20H29N9O6S2/c21-18-17-19(24-9-23-18)29(10-25-17)15-6-22-5-11(35-15)7-34-37(32,33)28-14(30)4-2-1-3-13-16-12(8-36-13)26-20(31)27-16/h9-13,15-16,22H,1-8H2,(H,28,30)(H2,21,23,24)(H2,26,27,31)/t11-,12-,13-,15+,16-/m0/s1
InChIKey: IFZKEQZLBVWVDE-RDUHTLEXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3CNC[C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O3
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3CNC[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O3
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)CNC5
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CNCC(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N
Name:[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
ChEMBL: CHEMBL3614083
ZINC: ZINC000263620548
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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