Chemical Components in the PDB

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SLX : Summary

Code

SLX

One-letter code

X

Molecule name

(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol

Synonyms

(S)-scoulerine

Systematic names

ProgramVersionName
ACDLabs 10.04 (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol
OpenEye OEToolkits 1.5.0 (7R,13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol

Formula

C19 H21 N O4

Formal charge

0

Molecular weight

327.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4
SMILES CACTVS 3.341 COc1ccc2C[CH]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2)O)OC
Canonical SMILES CACTVS 3.341 COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[C@@H]3C2)O)OC

IUPAC InChI

InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

IUPAC InChI key

KNWVMRVOBAFFMH-HNNXBMFYSA-N
SLX

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned