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BioLiP

PDB CCD ID: 43O
Number of entries in BioLiP: 4
Chemical formula: C14 H18 N2 O3
InChI: InChI=1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18)
InChIKey: YBXBWBBVLXZQBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12
ACDLabs 12.01O=C(NCCc2c1cc(O)ccc1nc2C)COC
OpenEye OEToolkits 1.9.2Cc1c(c2cc(ccc2[nH]1)O)CCNC(=O)COC
Name:N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
ChEMBL: CHEMBL3948731
ZINC: ZINC000068267111
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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