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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: BNU
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
CACTVS 3.370CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
OpenEye OEToolkits 1.7.6CCN1C=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, Peter L 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).
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