CVD

(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL

Created:	2012-03-12
Last modified:	2021-03-01

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2 entries where CVD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	21

2D diagram of CVD

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Chemical Component Summary
Name	(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL
Synonyms	CARVEDILOL
Systematic Name (OpenEye OEToolkits)	(2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
Formula	C₂₄ H₂₆ N₂ O₄
Molecular Weight	406.474
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
SMILES	CACTVS	3.370	COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23
SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
Canonical SMILES	CACTVS	3.370	COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O
InChI	InChI	1.03	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	OGHNVEJMJSYVRP-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3799125
PubChem	185395
ChEMBL	CHEMBL3799125
CCDC/CSD	GIVJUQ01, GIVJUQ, GIVJUQ02
COD	2212191, 7214235

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.