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BioLiP

PDB CCD ID: EFY
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N3 O3
InChI: InChI=1S/C25H29N3O3/c1-24(2,3)18-9-6-8-17(14-18)22(29)26-16-25(12-4-5-13-25)27-23(30)19-10-7-11-21-20(19)15-31-28-21/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKey: ZVPHHRCZSPAOCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
ACDLabs 12.01O=C(c1cccc(c1)C(C)(C)C)NCC4(NC(=O)c2cccc3nocc23)CCCC4
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4
Name:N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
ZINC: ZINC000213550668
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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