REN

(S)-reticuline

Created:	2008-06-04
Last modified:	2020-06-05

Find Related PDB Entry
3 entries where REN is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	12

2D diagram of REN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(S)-reticuline
Synonyms	(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Systematic Name (OpenEye OEToolkits)	(1S,2R)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Formula	C₁₉ H₂₃ N O₄
Molecular Weight	329.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1O)CC3c2c(cc(OC)c(O)c2)CCN3C)C
SMILES	CACTVS	3.341	COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc23)cc1O
SMILES	OpenEye OEToolkits	1.5.0	CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC
Canonical SMILES	CACTVS	3.341	COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N@@]1CCc2cc(c(cc2[C@@H]1Cc3ccc(c(c3)O)OC)O)OC
InChI	InChI	1.03	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/t15-/m0/s1
InChIKey	InChI	1.03	BHLYRWXGMIUIHG-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	439653
ChEMBL	CHEMBL235212
ChEBI	CHEBI:16718

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.