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BioLiP

PDB CCD ID: K0Q
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O3
InChI: InChI=1S/C17H17N3O3/c21-15-6-3-9-20(17(15)23)11-16(22)18-8-7-12-10-19-14-5-2-1-4-13(12)14/h1-6,9-10,19,21H,7-8,11H2,(H,18,22)
InChIKey: NRCSONGNAATKNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3C=CC=C(C3=O)O
Name:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide
ChEMBL: CHEMBL4455738
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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