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BioLiP

PDB CCD ID: PDA
Number of entries in BioLiP: 33
Chemical formula: C11 H17 N2 O7 P
InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKey: WACJCHFWJNNBPR-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Name:2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID;
PYRIDOXYL-ALANINE-5-PHOSPHATE
DrugBank: DB04467
ZINC: ZINC000002046812
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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