SEQ2FUN

BioLiP

PDB CCD ID: G03
Number of entries in BioLiP: 4
Chemical formula: C14 H23 N2 O7 P S
InChI: InChI=1S/C14H23N2O7PS/c1-9-13(17)11(10(6-15-9)8-23-24(19,20)21)7-16-12(4-5-25-3)14(18)22-2/h6,12,16-17H,4-5,7-8H2,1-3H3,(H2,19,20,21)/t12-/m0/s1
InChIKey: XFBSUAILPATRCO-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCSC)C(=O)OC)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCSC)C(=O)OC)O
CACTVS 3.385COC(=O)[CH](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
Name:methyl (2S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate
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).