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BioLiP

PDB CCD ID: LDG
Number of entries in BioLiP: 0
Chemical formula: C27 H26 N5 O11 P
InChI: InChI=1S/C27H26N5O11P/c1-40-17-7-14-20(23(35)13-6-4-3-5-12(13)22(14)34)24(41-2)15(17)9-28-27-30-25-21(26(36)31-27)29-11-32(25)19-8-16(33)18(43-19)10-42-44(37,38)39/h3-7,11,16,18-19,33H,8-10H2,1-2H3,(H2,37,38,39)(H2,28,30,31,36)/t16-,18+,19+/m0/s1
InChIKey: DZJXUNLGRPPLSY-QXAKKESOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(c(c1CNC3=Nc4c(ncn4C5CC(C(O5)COP(=O)(O)O)O)C(=O)N3)OC)C(=O)c6ccccc6C2=O
CACTVS 3.385COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=Nc5n(cnc5C(=O)N4)[C@H]6C[C@H](O)[C@@H](CO[P](O)(O)=O)O6
ACDLabs 12.01O=C5c1c(cc(c(c1OC)CNC4=Nc3n(C2CC(C(COP(O)(=O)O)O2)O)cnc3C(N4)=O)OC)C(=O)c6c5cccc6
OpenEye OEToolkits 2.0.6COc1cc2c(c(c1CNC3=Nc4c(ncn4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C(=O)N3)OC)C(=O)c6ccccc6C2=O
CACTVS 3.385COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CNC4=Nc5n(cnc5C(=O)N4)[CH]6C[CH](O)[CH](CO[P](O)(O)=O)O6
Name:2'-deoxy-N-[(1,3-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]guanosine 5'-(dihydrogen phosphate)
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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