SEQ2FUN

BioLiP

PDB CCD ID: N2G
Number of entries in BioLiP: 0
Chemical formula: C21 H22 N5 O7 P
InChI: InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1
InChIKey: COMPKRGNHXOXMN-GVDBMIGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCc4cccc5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CNC3=Nc4c(ncn4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C(=O)N3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CNC3=Nc4c(ncn4C5CC(C(O5)COP(=O)(O)O)O)C(=O)N3
ACDLabs 10.04O=C3c4ncn(c4N=C(NCc2c1ccccc1ccc2)N3)C5OC(C(O)C5)COP(=O)(O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCc4cccc5ccccc45
Name:2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)
DrugBank: DB08237
ZINC: ZINC000053683033
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).