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BioLiP

PDB CCD ID: T9J
Number of entries in BioLiP: 2
Chemical formula: C14 H15 Br N2 O3
InChI: InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1
InChIKey: NITJFOXRSHCWBE-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O
CACTVS 3.385CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr
CACTVS 3.385CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr
Name:Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
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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