BioLiP

PDB

BioLiP

PDB CCD ID:

J94

Number of entries in BioLiP:

Chemical formula:

C21 H20 N O6

InChI:

InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1

InChIKey:

WDIQXKYUSINZME-RBUKOAKNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
OpenEye OEToolkits 1.7.6	C[N+]1(CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C
CACTVS 3.370	C[N+]1(C)CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
OpenEye OEToolkits 1.7.6	C[N+]1(CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C
CACTVS 3.370	C[N+]1(C)CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45

Name:

(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

ChEMBL:

CHEMBL515679

ZINC:

ZINC000000629244

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).