SEQ2FUN

BioLiP

PDB CCD ID: RMT
Number of entries in BioLiP: 7
Chemical formula: C15 H17 N2 O9 P
InChI: InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1
InChIKey: ZCYQKEUHCZMBPP-IDWSFWJTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(C(O)=O)C2)C(O)=O)C
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(=CC2C(=O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(O)=O)c1O
Name:(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic 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).