BioLiP

PDB

BioLiP

PDB CCD ID:

A1A20

Number of entries in BioLiP:

Chemical formula:

C16 H19 Br N O4 P

InChI:

InChI=1S/C16H19BrNO4P/c17-13-5-6-14-12(10-23(20,21)22)7-16(19)18(15(14)8-13)9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H2,20,21,22)

InChIKey:

WPRIJMVJXZCRGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=P(O)(O)CC1=CC(=O)N(CC2CCCC2)c2cc(Br)ccc21
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Br)N(C(=O)C=C2CP(=O)(O)O)CC3CCCC3
CACTVS 3.385	O[P](O)(=O)CC1=CC(=O)N(CC2CCCC2)c3cc(Br)ccc13

Name:

{[7-bromo-1-(cyclopentylmethyl)-2-oxo-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).