BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4H

Number of entries in BioLiP:

Chemical formula:

C19 H23 N O4

InChI:

InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3

InChIKey:

BHLYRWXGMIUIHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC
CACTVS 3.385	COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
OpenEye OEToolkits 2.0.7	CN1CCc2cc(c(cc2[C@H]1Cc3ccc(c(c3)O)OC)O)OC
ACDLabs 14.52	COc1ccc(cc1O)CC1c2cc(O)c(cc2CCN1C)OC
CACTVS 3.385	COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc23)cc1O

Name:

(R)-reticuline;
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

ChEMBL:

CHEMBL401501

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).