BioLiP

PDB

BioLiP

PDB CCD ID:

P3T

Number of entries in BioLiP:

Chemical formula:

C12 H22 N3 O5 P

InChI:

InChI=1S/C12H22N3O5P/c1-9-12(16)11(7-14-5-3-2-4-13)10(6-15-9)8-20-21(17,18)19/h6,14,16H,2-5,7-8,13H2,1H3,(H2,17,18,19)

InChIKey:

MXDZELCJRJAUEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CNCCCCN)c1O
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1CNCCCCN)C
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCN)O

Name:

(4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE;
PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER

ZINC:

ZINC000016052386

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).