BioLiP

PDB

BioLiP

PDB CCD ID:

33P

Number of entries in BioLiP:

Chemical formula:

C11 H20 N2 O9 P2

InChI:

InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1

InChIKey:

JMZWWHLIKAYMPJ-SSDOTTSWSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1CNCC(OP(=O)(O)O)C)C
CACTVS 3.341	C[C@H](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNCC(C)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H](C)OP(=O)(O)O)O
CACTVS 3.341	C[CH](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O

Name:

{3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID

DrugBank:

DB03433

ZINC:

ZINC000012503605

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).