SEQ2FUN

BioLiP

PDB CCD ID: QGJ
Number of entries in BioLiP: 0
Chemical formula: C19 H24 N3 O9 P
InChI: InChI=1S/C19H24N3O9P/c23-14-9-16(31-15(14)11-30-32(27,28)29)22-10-13(18(25)21-19(22)26)17(24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10,14-16,23H,4,7-9,11H2,(H,20,24)(H,21,25,26)(H2,27,28,29)/t14-,15-,16-/m1/s1
InChIKey: HDAALGCFEARBOF-BZUAXINKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(CC(C(COP(=O)(O)O)O1)O)N2C(=O)NC(C(=C2)C(NCCCc3ccccc3)=O)=O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@H]([C@H](O3)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O
CACTVS 3.385O[C@@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C(=O)NC2=O
Name:1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
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).