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BioLiP

PDB CCD ID: X68
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Br F N3 O3
InChI: InChI=1S/C16H15BrFN3O3/c17-11-6-4-10(5-7-11)15(16(23)21-24)20-14(22)9-19-13-3-1-2-12(18)8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKey: CJYHJSOVGCDGDR-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)NO
CACTVS 3.385ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
CACTVS 3.385ONC(=O)[CH](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)NCC(=O)NC(c2ccc(cc2)Br)C(=O)NO
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)NCC(=O)N[C@H](c2ccc(cc2)Br)C(=O)NO
Name:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
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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