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BioLiP

PDB CCD ID: JGM
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N3 O3
InChI: InChI=1S/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1
InChIKey: CRZZRSWETKBGET-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN
CACTVS 3.385CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NN
CACTVS 3.385CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN
ACDLabs 12.01c1(ccc(CC(NC(C)=O)C(=O)NN)cc1)O
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1ccc(cc1)O)C(=O)NN
Name:{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide
ZINC: ZINC000000394739
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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