BioLiP

PDB

BioLiP

PDB CCD ID:

RYK

Number of entries in BioLiP:

Chemical formula:

C24 H28 N2 O7

InChI:

InChI=1S/C24H28N2O7/c1-5-25-24(27)26-9-8-13-10-17-22(33-12-32-17)23(30-4)18(13)19(26)21-14-6-7-16(28-2)20(29-3)15(14)11-31-21/h6-7,10,19,21H,5,8-9,11-12H2,1-4H3,(H,25,27)/t19-,21+/m1/s1

InChIKey:

VMHFTRMCCSRTML-CTNGQTDRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[CH]1[CH]4OCc5c4ccc(OC)c5OC
OpenEye OEToolkits 2.0.7	CCNC(=O)N1CCc2cc3c(c(c2C1C4c5ccc(c(c5CO4)OC)OC)OC)OCO3
CACTVS 3.385	CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[C@@H]1[C@H]4OCc5c4ccc(OC)c5OC
OpenEye OEToolkits 2.0.7	CCNC(=O)N1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5CO4)OC)OC)OC)OCO3

Name:

(5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide

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).