BioLiP

PDB

BioLiP

PDB CCD ID:

A1A25

Number of entries in BioLiP:

Chemical formula:

C15 H19 N2 O4 P

InChI:

InChI=1S/C15H19N2O4P/c1-16-14-9-12(17-6-2-3-7-17)4-5-13(14)11(8-15(16)18)10-22(19,20)21/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,19,20,21)

InChIKey:

MYCGEILGNLHVHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2cc(ccc2C(=CC1=O)CP(=O)(O)O)N3CCCC3
CACTVS 3.385	CN1C(=O)C=C(C[P](O)(O)=O)c2ccc(cc12)N3CCCC3
ACDLabs 14.52	O=P(O)(O)CC1=CC(=O)N(C)c2cc(ccc21)N1CCCC1

Name:

{[1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid

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).