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BioLiP

PDB CCD ID: KP3
Number of entries in BioLiP: 1
Chemical formula: C28 H32 N8 O8
InChI: InChI=1S/C28H32N8O8/c1-13(4-5-16-21(37)19-17(9-43-28(19)40)14(2)24(16)41-3)6-35-7-15(33-34-35)8-42-10-18-22(38)23(39)27(44-18)36-12-32-20-25(29)30-11-31-26(20)36/h4,7,11-12,18,22-23,27,37-39H,5-6,8-10H2,1-3H3,(H2,29,30,31)/b13-4+/t18-,22-,23-,27-/m1/s1
InChIKey: KHAINKCXZBTBIV-WDLZNNHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn3cc(COC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nn3
ACDLabs 12.01O=C2c1c(O)c(c(c(c1CO2)C)OC)C\C=C(/C)Cn3cc(nn3)COCC6C(O)C(C(n4cnc5c4ncnc5N)O6)O
OpenEye OEToolkits 1.9.2Cc1c2c(c(c(c1OC)C/C=C(\C)/Cn3cc(nn3)COC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)C(=O)OC2
OpenEye OEToolkits 1.9.2Cc1c2c(c(c(c1OC)CC=C(C)Cn3cc(nn3)COCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)C(=O)OC2
CACTVS 3.385COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)Cn3cc(COC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)nn3
Name:5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
ChEMBL: CHEMBL1170851
ZINC: ZINC000070672951
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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