SEQ2FUN

BioLiP

PDB CCD ID: D3
Number of entries in BioLiP: 0
Chemical formula: C21 H22 N3 O7 P
InChI: InChI=1S/C21H22N3O7P/c25-18-10-20(31-19(18)12-30-32(27,28)29)24-11-17(22-13-24)15-7-4-8-16(9-15)23-21(26)14-5-2-1-3-6-14/h1-9,11,13,18-20,25H,10,12H2,(H,23,26)(H2,27,28,29)/t18-,19+,20+/m0/s1
InChIKey: OCVGIISTWVVLJA-XUVXKRRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc(c2)c3cccc(NC(=O)c4ccccc4)c3
ACDLabs 10.04O=C(c1ccccc1)Nc4cccc(c2ncn(c2)C3OC(C(O)C3)COP(=O)(O)O)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)C4CC(C(O4)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc(c2)c3cccc(NC(=O)c4ccccc4)c3
Name:1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLIMIDAZOLE
ZINC: ZINC000058661056
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).