BioLiP

PDB

BioLiP

PDB CCD ID:

UV0

Number of entries in BioLiP:

Chemical formula:

C35 H37 N13 O7

InChI:

InChI=1S/C35H37N13O7/c1-46(13-21-26(50)27(51)33(55-21)47-16-43-23-29(36)39-14-41-31(23)47)11-5-10-22-45-24-30(37)40-15-42-32(24)48(22)34-28(52)25(49)20(54-34)12-38-35(53)44-19-9-4-7-17-6-2-3-8-18(17)19/h2-4,6-9,14-16,20-21,25-28,33-34,49-52H,11-13H2,1H3,(H2,36,39,41)(H2,37,40,42)(H2,38,44,53)/t20-,21-,25-,26-,27-,28-,33-,34-/m1/s1

InChIKey:

BRQIPZXOSHMOJF-YMWZHQEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)Nc4cccc5c4cccc5)O)O)N)C[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O
OpenEye OEToolkits 2.0.7	CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CNC(=O)Nc4cccc5c4cccc5)O)O)N)CC6C(C(C(O6)n7cnc8c7ncnc8N)O)O
CACTVS 3.385	CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)Nc4cccc5ccccc45)[CH](O)[CH]3O)C[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78
CACTVS 3.385	CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CNC(=O)Nc4cccc5ccccc45)[C@@H](O)[C@H]3O)C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78

Name:

1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-naphthalen-1-yl-urea

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).