TH9

(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid

Created:	2011-08-24
Last modified:	2020-06-05

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1 entries where TH9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	6

2D diagram of TH9

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Chemical Component Summary
Name	(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid
Synonyms	BPH-1063
Systematic Name (OpenEye OEToolkits)	(Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Formula	C₁₉ H₂₇ N O₅
Molecular Weight	349.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(\O)=C\C(=O)NCCCc1cc(OCCCCCC)ccc1
SMILES	CACTVS	3.370	CCCCCCOc1cccc(CCCNC(=O)C=C(O)C(O)=O)c1
SMILES	OpenEye OEToolkits	1.7.2	CCCCCCOc1cccc(c1)CCCNC(=O)C=C(C(=O)O)O
Canonical SMILES	CACTVS	3.370	CCCCCCOc1cccc(CCCNC(=O)\C=C(/O)C(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCCCCCOc1cccc(c1)CCCNC(=O)/C=C(/C(=O)O)\O
InChI	InChI	1.03	InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-
InChIKey	InChI	1.03	LTXZSLKTHFHDTP-VKAVYKQESA-N

Related Resource References

Resource Name	Reference
PubChem	70690694
ChEMBL	CHEMBL2063255

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