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BioLiP

PDB CCD ID: 44J
Number of entries in BioLiP: 2
Chemical formula: C21 H31 N9 O6 S2
InChI: InChI=1S/C21H31N9O6S2/c22-19-16-20(24-8-23-19)30(9-25-16)12-5-10(17(32)18(12)33)6-26-38(35,36)29-14(31)4-2-1-3-13-15-11(7-37-13)27-21(34)28-15/h8-13,15,17-18,26,32-33H,1-7H2,(H,29,31)(H2,22,23,24)(H2,27,28,34)/t10-,11+,12-,13+,15+,17+,18-/m1/s1
InChIKey: HTTJGHVBXHXTNE-INFCYNJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3C[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]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@@H]([C@@H]3O)O)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CC(n3c4ncnc(N)c4nc3)C(O)C5O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N
Name:N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
ZINC: ZINC000263620534
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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