BioLiP

PDB

BioLiP

PDB CCD ID:

QLP

Number of entries in BioLiP:

Chemical formula:

C13 H20 N3 O8 P

InChI:

InChI=1S/C13H20N3O8P/c1-7-12(18)9(8(4-15-7)6-24-25(21,22)23)5-16-10(13(19)20)2-3-11(14)17/h4,10,16,18H,2-3,5-6H2,1H3,(H2,14,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1

InChIKey:

TUUVENFNODJVKV-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC(N)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)N)C(=O)O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)N)C(=O)O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC(N)=O)C(O)=O)c1O
ACDLabs 10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)N

Name:

N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE;
N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE

ZINC:

ZINC000016052507

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).