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BioLiP

PDB CCD ID: QXP
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N8 O6 S
InChI: InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5,18H2,(H,24,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
InChIKey: VRCFLQCMFIZPPZ-CNEMSGBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385Nc1ccccc1C(=O)N[S](=O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385Nc1ccccc1C(=O)N[S](=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
ACDLabs 12.01C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O
Name:5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
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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