BioLiP

PDB

BioLiP

PDB CCD ID:

P3D

Number of entries in BioLiP:

Chemical formula:

C13 H22 N3 O5 P

InChI:

InChI=1S/C13H22N3O5P/c1-10-13(17)12(8-15-6-4-2-3-5-14)11(7-16-10)9-21-22(18,19)20/h7-8,17H,2-6,9,14H2,1H3,(H2,18,19,20)/b15-8+

InChIKey:

NPYALNYUWCUSTP-OVCLIPMQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCCN)O
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCCCCN)C
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\CCCCCN)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCCN)c1O

Name:

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

ZINC:

ZINC000058633064

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).