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BioLiP

PDB CCD ID: 3SB
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N3 O3
InChI: InChI=1S/C16H17N3O3/c1-10-7-12(20)8-14(21)13(10)9-18-19-16(22)15(17)11-5-3-2-4-6-11/h2-9,15,20-21H,17H2,1H3,(H,19,22)/b18-9+/t15-/m0/s1
InChIKey: AZDBUHXHTHEIHT-UPAIAECRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O
ACDLabs 12.01O=C(N/N=C/c1c(cc(O)cc1O)C)C(c2ccccc2)N
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1C=NNC(=O)C(c2ccccc2)N)O)O
CACTVS 3.370Cc1cc(O)cc(O)c1C=NNC(=O)[CH](N)c2ccccc2
CACTVS 3.370Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c2ccccc2
Name:(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide
ZINC: ZINC000095921076
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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