BioLiP

PDB

BioLiP

PDB CCD ID:

V9N

Number of entries in BioLiP:

Chemical formula:

C23 H24 N2 O4

InChI:

InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19+,23-/m0/s1

InChIKey:

RDGLEZJKVBSRJX-MUCNXURCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
OpenEye OEToolkits 2.0.7	C[C@]1(COc2c1cc(cc2C(=O)NC)C(=O)NC3[C@H]4[C@@H]3COC4)c5ccccc5
OpenEye OEToolkits 2.0.7	CC1(COc2c1cc(cc2C(=O)NC)C(=O)NC3C4C3COC4)c5ccccc5
CACTVS 3.385	CNC(=O)c1cc(cc2c1OC[C@@]2(C)c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45

Name:

(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide;
rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide

ChEMBL:

CHEMBL4848969

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).