BioLiP

PDB

BioLiP

PDB CCD ID:

PLK

Number of entries in BioLiP:

Chemical formula:

C15 H25 N2 O7 P

InChI:

InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1

InChIKey:

YMKBKDGGJWGJOL-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
ACDLabs 12.01	O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
CACTVS 3.370	CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O

Name:

(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID;
R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate

ZINC:

ZINC000098209308

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).