BioLiP

PDB

BioLiP

PDB CCD ID:

V9Q

Number of entries in BioLiP:

Chemical formula:

C24 H23 N3 O4

InChI:

InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1

InChIKey:

MXVFNUYYLNWAFZ-CTAFRAEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56
OpenEye OEToolkits 2.0.7	CNC(=O)c1cc(cc2c1OCC2c3cccc4c3cc[nH]4)C(=O)NC5C6C5COC6
OpenEye OEToolkits 2.0.7	CNC(=O)c1cc(cc2c1OC[C@H]2c3cccc4c3cc[nH]4)C(=O)NC5[C@H]6[C@@H]5COC6
CACTVS 3.385	CNC(=O)c1cc(cc2[C@@H](COc12)c3cccc4[nH]ccc34)C(=O)NC5[C@@H]6COC[C@H]56

Name:

(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;
N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide

ChEMBL:

CHEMBL4874566

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).