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BioLiP Library

PDB CCD ID: 4TK
Number of entries in BioLiP: 13
Chemical formula: C13 H17 Br N2 O3
InChI: InChI=1S/C13H17BrN2O3/c1-13(2,3)12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1
InChIKey: QSMFBPVNXFNEGF-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1ccc(Br)cc1)(NC(=O)C(C)(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)Br)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)Br)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1
Name:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
ZINC: ZINC000584905022
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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