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BioLiP

PDB CCD ID: X8B
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N2 O7 P
InChI: InChI=1S/C14H15N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h3-5,15,17H,2,6H2,1H3,(H,18,19)(H2,20,21,22)/b8-3+,15-12+
InChIKey: NSAJRPMHFRLIPA-LEGHTLSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=O)(O)O)C(=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=C2CC(=CC2=N)C(O)=O)c1O
ACDLabs 12.01Oc1c(\C=C2/CC(=CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=N)C(O)=O)c1O
Name:(3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid;
3-Amino-4-fluorocyclopentenecarboxylic Acid
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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