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BioLiP

PDB CCD ID: 4FN
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N3 O3
InChI: InChI=1S/C26H31N3O3/c1-25(2,3)19-10-7-9-18(15-19)23(30)27-17-26(13-5-4-6-14-26)28-24(31)20-11-8-12-22-21(20)16-32-29-22/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKey: HBQXFVMSOMIMBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4c3con4
CACTVS 3.385CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4nocc34
ACDLabs 12.01N(C1(CCCCC1)CNC(c2cccc(c2)C(C)(C)C)=O)C(c4cccc3c4con3)=O
Name:N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide
ZINC: ZINC000584904890
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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