SEQ2FUN

BioLiP

PDB CCD ID: 18Q
Number of entries in BioLiP: 0
Chemical formula: C15 H18 N3 O9 P S
InChI: InChI=1S/C15H18N3O9PS/c19-10-4-12(27-11(10)7-26-28(23,24)25)18-6-9(14(21)17-15(18)22)13(20)16-5-8-2-1-3-29-8/h1-3,6,10-12,19H,4-5,7H2,(H,16,20)(H,17,21,22)(H2,23,24,25)/t10-,11+,12+/m0/s1
InChIKey: OUBFLYZWEMDJOL-QJPTWQEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O
OpenEye OEToolkits 1.7.6c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
ACDLabs 12.01O=C(NCc1sccc1)C2=CN(C(=O)NC2=O)C3OC(COP(=O)(O)O)C(O)C3
Name:2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
ZINC: ZINC000098207930
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).