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BioLiP

PDB CCD ID: 4YB
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N6 O10 S
InChI: InChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)6-5-12(28)10-3-1-2-4-11(10)21(32)33/h1-4,8-9,13,16-17,20,30-31H,5-7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKey: JRKRGBFWNBVHHH-AEVYOOLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01c12ncnc(c1ncn2C4OC(COS(NC(CCC(c3c(C(=O)O)cccc3)=O)=O)(=O)=O)C(O)C4O)N
Name:5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
ZINC: ZINC000200180122
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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