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BioLiP

PDB CCD ID: TND
Number of entries in BioLiP: 8
Chemical formula: C29 H32 N6 O6
InChI: InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
InChIKey: FDZQGEIYGFPMOB-ZUURFMEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5cccc6)CO)O
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5CCCc6ccccc56)ncnc34
OpenEye OEToolkits 1.5.0COc1cc(cc(c1)OC)C(=O)NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)CO)O
CACTVS 3.341COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56)ncnc34
ACDLabs 10.04O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO
Name:N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
DrugBank: DB04477
ZINC: ZINC000058638411
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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