SEQ2FUN

BioLiP

PDB CCD ID: UZO
Number of entries in BioLiP: 1
Chemical formula: C34 H42 N14 O7
InChI: InChI=1S/C34H42N14O7/c35-9-5-11-46(14-20-25(50)26(51)32(55-20)47-17-44-22-28(36)40-15-42-30(22)47)10-4-8-21-45-23-29(37)41-16-43-31(23)48(21)33-27(52)24(49)19(54-33)13-39-34(53)38-12-18-6-2-1-3-7-18/h1-3,6-7,15-17,19-20,24-27,32-33,49-52H,5,9-14,35H2,(H2,36,40,42)(H2,37,41,43)(H2,38,39,53)/t19-,20+,24-,25-,26-,27-,32+,33+/m1/s1
InChIKey: GGSIMEWGMXDKIG-CHNVMXDGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCC2C(C(C(O2)n3c(nc4c3ncnc4N)C#CCN(CCCN)CC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O
CACTVS 3.385NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)NCc4ccccc4)[CH](O)[CH]3O)C[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67
CACTVS 3.385NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O)C[C@@H]5O[C@@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c(nc4c3ncnc4N)C#CCN(CCCN)C[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O
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-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-(phenylmethyl)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).