Chemical Components in the PDB

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H68 : Summary

Code

H68

One-letter code

X

Molecule name

Tetrahydrocolumbamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol

Formula

C20 H23 N O4

Formal charge

0

Molecular weight

341.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC
Canonical SMILES CACTVS 3.385 COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC

IUPAC InChI

InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

IUPAC InChI key

KDFKJOFJHSVROC-INIZCTEOSA-N
H68

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned