SEQ2FUN

BioLiP

PDB CCD ID: BQL
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N3 O10 P
InChI: InChI=1S/C12H18N3O10P/c13-6(3-16)4-23-26(21,22)24-5-7-9(18)10(19)11(25-7)15-2-1-8(17)14-12(15)20/h1-3,6-7,9-11,18-19H,4-5,13H2,(H,21,22)(H,14,17,20)/t6-,7-,9-,10-,11-/m1/s1
InChIKey: DGKQNNIXYUXPCL-JBSYKWBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C=O
CACTVS 3.385N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C=O
OpenEye OEToolkits 2.0.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OCC(C=O)N)O)O
OpenEye OEToolkits 2.0.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC[C@@H](C=O)N)O)O
Name:[(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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).