ECA

N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)

Created:	2006-03-16
Last modified:	2011-06-04

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2 entries where ECA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	24

2D diagram of ECA

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Chemical Component Summary
Name	N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)
Systematic Name (OpenEye OEToolkits)	N-[[3,5-bis[[(2,3-dihydroxyphenyl)carbonylamino]methyl]phenyl]methyl]-2,3-dihydroxy-benzamide
Formula	C₃₀ H₂₇ N₃ O₉
Molecular Weight	573.55
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3cccc(O)c3O)CNC(=O)c4cccc(O)c4O
SMILES	CACTVS	3.341	Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
Canonical SMILES	CACTVS	3.341	Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
InChI	InChI	1.03	InChI=1S/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)
InChIKey	InChI	1.03	GCTFIRZGPIUOAK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	194301
ChEMBL	CHEMBL1232471

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