SEQ2FUN

BioLiP

PDB CCD ID: TP6
Number of entries in BioLiP: 10
Chemical formula: C15 H25 N4 O11 P
InChI: InChI=1S/C15H25N4O11P/c20-7-9(22)11(23)8(21)6-19-12-10(13(24)17-14(25)16-12)18(15(19)26)4-2-1-3-5-30-31(27,28)29/h8-9,11,20-23H,1-7H2,(H2,27,28,29)(H2,16,17,24,25)/t8-,9-,11+/m1/s1
InChIKey: LVMWQWUPWMYMKX-KKZNHRDASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CCOP(=O)(O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
ACDLabs 10.04O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CCOP(=O)(O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
Name:3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE
ZINC: ZINC000036748846
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).