BioLiP

PDB

BioLiP

PDB CCD ID:

OBQ

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O6

InChI:

InChI=1S/C21H22N2O6/c1-23-7-6-10-8-13-19(28-9-27-13)20(26-3)14(10)17(23)18-11-4-5-12(25-2)16(22)15(11)21(24)29-18/h4-5,8,17-18H,6-7,9,22H2,1-3H3/t17-,18+/m1/s1

InChIKey:

WPUKOXIOPURGHT-MSOLQXFVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2[CH](OC(=O)c2c1N)[CH]3N(C)CCc4cc5OCOc5c(OC)c34
OpenEye OEToolkits 2.0.7	CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)N)OC)OC)OCO3
CACTVS 3.385	COc1ccc2[C@H](OC(=O)c2c1N)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
OpenEye OEToolkits 2.0.7	CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)N)OC)OC)OCO3

Name:

(3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one

ChEMBL:

CHEMBL376130

ZINC:

ZINC000013675153

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).