SEQ2FUN

BioLiP

PDB CCD ID: A1B7I
Number of entries in BioLiP: 1
Chemical formula: C8 H16 N2 O12 P2
InChI: InChI=1S/C8H16N2O12P2/c11-3-9-1-5(22-24(17,18)19)10-8-7(13)6(12)4(21-8)2-20-23(14,15)16/h3-4,6-8,12-13H,1-2H2,(H,9,11)(H2,14,15,16)(H2,17,18,19)/b10-5-/t4-,6-,7-,8-/m1/s1
InChIKey: CEBWTZKPDSCAMA-ONNCWVCWSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=P(O)(O)OCC1OC(/N=C(\OP(=O)(O)O)CNC=O)C(O)C1O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N=C(CNC=O)O[P](O)(O)=O
OpenEye OEToolkits 3.1.0.0C(C1C(C(C(O1)N=C(CNC=O)OP(=O)(O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 3.1.0.0C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\OP(=O)(O)O)O)O)OP(=O)(O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N=C(CNC=O)O[P](O)(O)=O
Name:N-[2-formamido-1-(phosphonooxy)ethylidene]-5-O-phosphono-beta-D-ribofuranosylamine
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).