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BioLiP

PDB CCD ID: YDO
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N7 O5 S
InChI: InChI=1S/C12H19N7O5S/c1-2-17-25(22,23)18-3-6-8(20)9(21)12(24-6)19-5-16-7-10(13)14-4-15-11(7)19/h4-6,8-9,12,17-18,20-21H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey: YOSUWZOUTJPARI-WOUKDFQISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCN[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCN[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-deoxy-5'-(ethylsulfamamido)adenosine
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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