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BioLiP

PDB CCD ID: 4LM
Number of entries in BioLiP: 27
Chemical formula: C12 H15 N2 O7 P
InChI: InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,15H,6H2,1-2H3,(H,16,17)(H2,18,19,20)/b10-3+,14-5+
InChIKey: BBYSOXSBJOWRNU-VMTXVVAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.0C/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.370C\C=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C/C)C(=O)O)C
Name:(2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
ZINC: ZINC000064746507
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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