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BioLiP

PDB CCD ID: UO1
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N2 O3
InChI: InChI=1S/C19H18N2O3/c1-12-8-9-15(24)10-18(12)21(14(3)23)19-11-20(13(2)22)17-7-5-4-6-16(17)19/h4-11,24H,1-3H3
InChIKey: NXETYAFZIDRMKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)n1cc(N(C(C)=O)c2cc(O)ccc2C)c3ccccc13
ACDLabs 12.01CC(=O)n1c3c(c(c1)N(c2cc(ccc2C)O)C(C)=O)cccc3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)C)O
Name:N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide
ChEMBL: CHEMBL3810055
ZINC: ZINC000263620811
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)(download the PDF file).
  • 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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