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BioLiP

PDB CCD ID: VAA
Number of entries in BioLiP: 4
Chemical formula: C15 H24 N8 O6 S
InChI: InChI=1S/C15H24N8O6S/c1-6(2)8(16)14(26)22-30(27,28)21-3-7-10(24)11(25)15(29-7)23-5-20-9-12(17)18-4-19-13(9)23/h4-8,10-11,15,21,24-25H,3,16H2,1-2H3,(H,22,26)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1
InChIKey: ILBDFTSSTCBHRF-CYUGOOACSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341CC(C)[CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
ZINC: ZINC000031976707
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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