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BioLiP

PDB CCD ID: IBR
Number of entries in BioLiP: 1
Chemical formula: C11 H12 Br N O3
InChI: InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
InChIKey: SMKXVWWBCFWRMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ccc(CC(=O)OCCBr)c(C=O)c1
ACDLabs 10.04BrCCOC(=O)Cc1c(cc(N)cc1)C=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1N)C=O)CC(=O)OCCBr
Name:(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
DrugBank: DB07955
ZINC: ZINC000006815590
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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