BioLiP

PDB

BioLiP

PDB CCD ID:

0PR

Number of entries in BioLiP:

Chemical formula:

C17 H21 N2 O8 P

InChI:

InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1

InChIKey:

AGEIFYRIXWJCET-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccc(cc2)O)C(=O)O)O
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O
OpenEye OEToolkits 1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(cc2)O)C(=O)O)O
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccc(O)cc2)C(O)=O)c1O

Name:

N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine;
PHOSPHO-5'-PYRIDOXYL TYROSINE

ChEMBL:

CHEMBL3228257

ZINC:

ZINC000003606278

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).