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BioLiP

PDB CCD ID: 3UK
Number of entries in BioLiP: 9
Chemical formula: C17 H19 N6 O8 P
InChI: InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey: XZXXWUQOHYJTTC-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(OC(=O)c1ccccc1N)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.385Nc1ccccc1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385Nc1ccccc1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Name:5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine
ZINC: ZINC000263621251
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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