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BioLiP

PDB CCD ID: 707
Number of entries in BioLiP: 0
Chemical formula: C11 H12 Br N O4
InChI: InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)
InChIKey: QQTLIHUHLCMOMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Br)C(=O)NCCC(O)=O
ACDLabs 12.01O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O
OpenEye OEToolkits 1.9.2COc1ccc(cc1Br)C(=O)NCCC(=O)O
Name:N-(3-bromo-4-methoxybenzoyl)-beta-alanine
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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