H68

Tetrahydrocolumbamine

Created:	2018-11-16
Last modified:	2019-03-27

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1 entries where H68 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	12

2D diagram of H68

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Chemical Component Summary
Name	Tetrahydrocolumbamine
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	341.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	KDFKJOFJHSVROC-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2334891
PubChem	440229
ChEMBL	CHEMBL2334891
ChEBI	CHEBI:17772
CCDC/CSD	KOTMUB
COD	2000927

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.