BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3B

Number of entries in BioLiP:

Chemical formula:

C15 H18 F N2 O4 P

InChI:

InChI=1S/C15H18FN2O4P/c1-17-13-8-14(18-4-2-3-5-18)12(16)7-11(13)10(6-15(17)19)9-23(20,21)22/h6-8H,2-5,9H2,1H3,(H2,20,21,22)

InChIKey:

MLFCPSYHIKBWQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)cc21)N1CCCC1
OpenEye OEToolkits 2.0.7	CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCCC3
CACTVS 3.385	CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCCC3

Name:

{[6-fluoro-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).