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BioLiP

PDB CCD ID: 2SB
Number of entries in BioLiP: 1
Chemical formula: C15 H14 Br N3 O2
InChI: InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1
InChIKey: LFYFEEHPORTFLQ-RMNBPEERSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N
CACTVS 3.370N[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc2
CACTVS 3.370N[C@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2ccccc2
ACDLabs 12.01Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(C(=O)NN=Cc2ccc(c(c2)Br)O)N
Name:(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
ZINC: ZINC000095920820
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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