Chemical Components in the PDB

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ECA : Summary

Code

ECA

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N',N''-(benzene-1,3,5-triyltrimethanediyl)tris(2,3-dihydroxybenzamide)
OpenEye OEToolkits 1.5.0 N-[[3,5-bis[[(2,3-dihydroxyphenyl)carbonylamino]methyl]phenyl]methyl]-2,3-dihydroxy-benzamide

Formula

C30 H27 N3 O9

Formal charge

0

Molecular weight

573.55 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

GCTFIRZGPIUOAK-UHFFFAOYSA-N
ECA

wwPDB Information

Atom count

69 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned