Chemical Components in the PDB

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REN : Summary

Code

REN

One-letter code

X

Molecule name

(S)-reticuline

Synonyms

(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
OpenEye OEToolkits 1.5.0 (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

Formal charge

0

Molecular weight

329.39 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC 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/t15-/m0/s1

IUPAC InChI key

BHLYRWXGMIUIHG-HNNXBMFYSA-N
REN

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned