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BioLiP

PDB CCD ID: JSA
Number of entries in BioLiP: 2
Chemical formula: C22 H38 N6 O7 S
InChI: InChI=1S/C22H38N6O7S/c1-2-3-4-5-6-7-8-9-10-11-16(29)27-36(32,33)34-12-15-18(30)19(31)22(35-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-16,18-19,22,27,29-31H,2-12H2,1H3,(H2,23,24,25)/t15-,16-,18-,19-,22-/m1/s1
InChIKey: MDBNEGOGGFLHNH-FBLYDNEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCC[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
ACDLabs 12.01c23n(C1OC(COS(NC(CCCCCCCCCCC)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N
OpenEye OEToolkits 2.0.6CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.385CCCCCCCCCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}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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