SEQ2FUN

BioLiP

PDB CCD ID: ENJ
Number of entries in BioLiP: 3
Chemical formula: C12 H16 N O11 P S3
InChI: InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1
InChIKey: FKDLUCDJXJAWIJ-ISUQUUIWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1=C(C(C(=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=S)[CH](C(=C2)C(S)=O)[S](O)(=O)=O
ACDLabs 12.01O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
OpenEye OEToolkits 2.0.6C1=C([C@H](C(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=S)[C@H](C(=C2)C(S)=O)[S](O)(=O)=O
Name:(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid

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).