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BioLiP

PDB CCD ID: PMG
Number of entries in BioLiP: 4
Chemical formula: C14 H21 N2 O9 P
InChI: InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1
InChIKey: CNIVMJHNGQZEAY-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CCC(O)=O)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CCC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CCC(=O)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CCC(=O)O)C(=O)O)O
Name:N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID;
N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE
DrugBank: DB04765
ZINC: ZINC000012504501
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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