JDX

2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid

Created:	2013-12-07
Last modified:	2014-09-05

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1 entries where JDX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	18

2D diagram of JDX

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Chemical Component Summary
Name	2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
Formula	C₂₆ H₂₈ N₂ O₅
Molecular Weight	448.511
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O
SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3cccc(OC)c3C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.9.2	CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(c3C(=O)O)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3cccc(OC)c3C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(c3C(=O)O)OC
InChI	InChI	1.03	InChI=1S/C26H28N2O5/c1-28(17-20-8-6-10-23(33-3)24(20)26(30)31)16-19-7-4-5-9-22(19)25(29)27-15-18-11-13-21(32-2)14-12-18/h4-14H,15-17H2,1-3H3,(H,27,29)(H,30,31)
InChIKey	InChI	1.03	OZXTYFPVKCOLRF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72551589

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