BioLiP

PDB

BioLiP

PDB CCD ID:

08N

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O7

InChI:

InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1

InChIKey:

AKNNEGZIBPJZJG-MSOLQXFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
OpenEye OEToolkits 2.0.7	CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
CACTVS 3.385	COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
ACDLabs 12.01	COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
CACTVS 3.385	COc1ccc2[CH](OC(=O)c2c1OC)[CH]3N(C)CCc4cc5OCOc5c(OC)c34

Name:

noscapine;
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one

ChEMBL:

CHEMBL364713

DrugBank:

DB06174

ZINC:

ZINC000019418974

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).