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BioLiP

PDB CCD ID: MJP
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N4 O2
InChI: InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)
InChIKey: FTYQKBVNGALNLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C#N
CACTVS 3.385NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1
ACDLabs 12.01O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3)CN
Name:2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide
ChEMBL: CHEMBL3422660
ZINC: ZINC000231375140
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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