6TU

(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid

Created:	2016-06-22
Last modified:	2017-02-15

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1 entries where 6TU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	12

2D diagram of 6TU

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Chemical Component Summary
Name	(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
Formula	C₁₉ H₁₇ N O₄
Molecular Weight	323.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cccc(c1)N2[CH](CC=C)c3cccc(C(O)=O)c3C2=O
SMILES	OpenEye OEToolkits	2.0.5	COc1cccc(c1)N2C(c3cccc(c3C2=O)C(=O)O)CC=C
Canonical SMILES	CACTVS	3.385	COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O
Canonical SMILES	OpenEye OEToolkits	2.0.5	COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O)CC=C
InChI	InChI	1.03	InChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1
InChIKey	InChI	1.03	PDSXXDOIHKJRKJ-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	756112

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