SEQ2FUN

BioLiP

PDB CCD ID: C49
Number of entries in BioLiP: 0
Chemical formula: C10 H15 F N3 O7 P S
InChI: InChI=1S/C10H15FN3O7PS/c1-10(11)7(12)13-9(16)14(8(10)23)6-2-4(15)5(21-6)3-20-22(17,18)19/h4-6,15H,2-3H2,1H3,(H2,12,13,16)(H2,17,18,19)/t4-,5+,6+,10+/m0/s1
InChIKey: YTBJQSMBUHMWBV-AVAJSQPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C1C(C(=S)N(C(=O)N1)C2CC(C(O2)COP(=O)(O)O)O)(C)F
CACTVS 3.341C[C]1(F)C(=N)NC(=O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=S
CACTVS 3.341C[C@@]1(F)C(=N)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=S
OpenEye OEToolkits 1.5.0[H]/N=C/1\[C@@](C(=S)N(C(=O)N1)C2C[C@@H]([C@H](O2)COP(=O)(O)O)O)(C)F
ACDLabs 10.04O=C1N(C(=S)C(F)(C(=[N@H])N1)C)C2OC(C(O)C2)COP(=O)(O)O
Name:4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
ZINC: ZINC000098208719
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).