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BioLiP

PDB CCD ID: JEU
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N4 O3
InChI: InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
InChIKey: XRVDGNKRPOAQTN-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC4NCCO
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CC[C@@H]4NCCO
CACTVS 3.385CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[CH](CCc34)NCCO
CACTVS 3.385CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO
Name:5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
ChEMBL: CHEMBL3707247
DrugBank: DB12612
ZINC: ZINC000116109867
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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