WHJ

CARMOTEROL

Created:	2010-11-30
Last modified:	2011-06-04

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1 entries where WHJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of WHJ

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Chemical Component Summary
Name	CARMOTEROL
Systematic Name (OpenEye OEToolkits)	8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one
Formula	C₂₁ H₂₄ N₂ O₄
Molecular Weight	368.426
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
SMILES	OpenEye OEToolkits	1.6.1	CC(Cc1ccc(cc1)OC)NCC(c2ccc(c3c2C=CC(=O)N3)O)O
Canonical SMILES	CACTVS	3.352	COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
Canonical SMILES	OpenEye OEToolkits	1.6.1	C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O
InChI	InChI	1.03	InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
InChIKey	InChI	1.03	IHOXNOQMRZISPV-YJYMSZOUSA-N

Drug Info: DrugBank

DrugBank ID	DB15784
Name	Carmoterol
Groups	experimental
Synonyms	Quinoterol Carmoterol
Categories	Amines Ethylamines Heterocyclic Compounds, Fused-Ring Phenethylamines Quinolines
CAS number	147568-66-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1094785
PubChem	86306667, 63952
ChEMBL	CHEMBL1094785

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