SEQ2FUN

BioLiP

PDB CCD ID: 6JR
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N5 O7 P
InChI: InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1
InChIKey: TVSIKYJKUPRIDV-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6
CACTVS 3.385O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4C5C(C6C(O5)COP(=O)(O6)O)O)C3=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4[C@H]5[C@@H]([C@H]6[C@H](O5)COP(=O)(O6)O)O)C3=O
ACDLabs 12.01n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc4nc(c5)c6ccccc6)=O
Name:3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one;
PET-cGMP
ZINC: ZINC000101148330
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).