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BioLiP

PDB CCD ID: 44R
Number of entries in BioLiP: 2
Chemical formula: C18 H27 N9 O5 S2
InChI: InChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11-,12-,14-/m0/s1
InChIKey: HEOBKFIXAMLSMW-OBJOEFQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N
CACTVS 3.385Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCCOCn3c4ncnc(N)c4nc3
CACTVS 3.385Nc1ncnc2n(COCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
Name:N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
ChEMBL: CHEMBL3614063
ZINC: ZINC000263620503
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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