SEQ2FUN

BioLiP

PDB CCD ID: A1H4V
Number of entries in BioLiP: 4
Chemical formula: C13 H19 N2 O7 P S
InChI: InChI=1S/C13H19N2O7PS/c1-6-9(16)8(7(4-14-6)5-22-23(19,20)21)11-15-10(12(17)18)13(2,3)24-11/h4,10-11,15-16H,5H2,1-3H3,(H,17,18)(H2,19,20,21)/t10-,11-/m1/s1
InChIKey: YADZKSQVDLLMOU-GHMZBOCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([C@@H]2N[C@H](C(O)=O)C(C)(C)S2)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(C(S2)(C)C)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)[C@@H]2N[C@@H](C(S2)(C)C)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](C(O)=O)C(C)(C)S2)c1O
Name:(2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic 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).