BioLiP

PDB

BioLiP

PDB CCD ID:

PE1

Number of entries in BioLiP:

Chemical formula:

C14 H24 N3 O7 P

InChI:

InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1

InChIKey:

GQMAOPRRHWJXFB-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCCN
OpenEye OEToolkits 1.9.2	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCCN)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O
OpenEye OEToolkits 1.9.2	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCCN)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O

Name:

N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-LYSINE;
PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE

ZINC:

ZINC000013527831

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).