SEQ2FUN

BioLiP

PDB CCD ID: E1U
Number of entries in BioLiP: 12
Chemical formula: C11 H16 N2 O11 P2
InChI: InChI=1S/C11H16N2O11P2/c1-6-10(14)8(7(2-12-6)4-23-25(17,18)19)3-13-9(11(15)16)5-24-26(20,21)22/h2-3,9,14H,4-5H2,1H3,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-/m0/s1
InChIKey: OWXVBOWGCHCIMU-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COP(=O)(O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](COP(=O)(O)O)C(=O)O)O
Name:(2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic 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).