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BioLiP

PDB CCD ID: PW8
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Br N2 O3
InChI: InChI=1S/C13H11BrN2O3/c14-10-3-1-2-8-7-15-11(6-9(8)10)16-12(17)4-5-13(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,15,16,17)
InChIKey: AJBZFYAXPKNJJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O
CACTVS 3.385OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
Name:4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
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)(download the PDF file).
  • 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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