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BioLiP

PDB CCD ID: 61W
Number of entries in BioLiP: 3
Chemical formula: C18 H22 N2 O
InChI: InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3
CACTVS 3.385CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3
OpenEye OEToolkits 2.0.4CCCN1CCC=C(C1)c2cc(no2)c3ccc(cc3)C
Name:3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole;
PD144418
ChEMBL: CHEMBL4088272
ZINC: ZINC000000005862
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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