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BioLiP

PDB CCD ID: EPC
Number of entries in BioLiP: 9
Chemical formula: C10 H16 N2 O8 P2
InChI: InChI=1S/C10H16N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3-4,7,13H,5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/b12-4+/t7-/m0/s1
InChIKey: WCUQNAKNQCJAKL-MNOXCQKJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)P(=O)(O)O)O
CACTVS 3.341C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)P(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H](C)P(=O)(O)O)O
Name:(1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID
ZINC: ZINC000038179888
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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