SEQ2FUN

BioLiP

PDB CCD ID: H4E
Number of entries in BioLiP: 1
Chemical formula: C9 H10 Br N O2
InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2,11H2,1H3
InChIKey: NOGUJGZZMMKQOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(c(c1)Br)N
CACTVS 3.385CCOC(=O)c1ccc(N)c(Br)c1
Name:ethyl 4-azanyl-3-bromanyl-benzoate
ZINC: ZINC000001437416
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).