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BioLiP

PDB CCD ID: L58
Number of entries in BioLiP: 4
Chemical formula: C17 H17 Br N2 O4
InChI: InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
InChIKey: OEJYZUMESQZYFQ-BMIGLBTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2)Br)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO
ACDLabs 12.01Brc2ccc(c1ccc(C(=O)NC(C(=O)NO)C(O)C)cc1)cc2
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C(C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2)Br)O
Name:4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
ZINC: ZINC000003818667
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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