BioLiP

PDB

BioLiP

PDB CCD ID:

BNU

Number of entries in BioLiP:

Chemical formula:

C16 H18 Br N3 O3

InChI:

InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

InChIKey:

DAPHRWWQHCSXBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
CACTVS 3.370	CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
OpenEye OEToolkits 1.7.6	CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O

Name:

6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ChEMBL:

CHEMBL1193910

ZINC:

ZINC000028765646

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).