BioLiP

PDB

BioLiP

PDB CCD ID:

D4R

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O3

InChI:

InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

InChIKey:

FQXXSQDCDRQNQE-VMDGZTHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=CC=C3[C@H]1C5)OC)OC
CACTVS 3.385	COC1=CC=C2[CH]3Cc4ccc(OC)c5O[CH]1[C]2(CCN3C)c45
OpenEye OEToolkits 2.0.7	CN1CCC23c4c5ccc(c4OC2C(=CC=C3C1C5)OC)OC
CACTVS 3.385	COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45

Name:

(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;
Thebaine

ChEMBL:

CHEMBL403893

ZINC:

ZINC000053199482

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).