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



ECA : Atoms of Molecule

Total Number of Atoms: 69
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O20 O O20 N N N 0 10.104 -0.022 0.756
2 C17 C C17 N Y N 0 8.9 -0.021 0.124
3 C18 C C18 N Y N 0 7.724 -0.022 0.868
4 O19 O O19 N N N 0 7.775 -0.02 2.225
5 C16 C C16 N Y N 0 8.843 -0.024 -1.259
6 C15 C C15 N Y N 0 7.62 -0.023 -1.909
7 C14 C C14 N Y N 0 6.447 -0.019 -1.186
8 C13 C C13 N Y N 0 6.488 -0.016 0.211
9 C11 C C11 N N N 0 5.234 -0.012 0.989
10 O12 O O12 N N N 0 5.273 -0.01 2.204
11 N10 N N10 N N N 0 4.046 -0.011 0.352
12 C9 C C9 N N N 0 2.801 -0.007 1.125
13 C2 C C2 N Y N 0 1.625 -0.006 0.182
14 C1 C C1 N Y N 0 1.083 -1.203 -0.247
15 C3 C C3 N Y N 0 1.085 1.192 -0.248
16 C4 C C4 N Y N 0 0.009 1.192 -1.116
17 C8 C C8 N N N 0 -0.576 2.498 -1.589
18 N21 N N21 N N N 0 -1.63 2.924 -0.665
19 C22 C C22 N N N 0 -2.299 4.073 -0.889
20 O23 O O23 N N N 0 -2.028 4.755 -1.858
21 C24 C C24 N Y N 0 -3.36 4.502 0.042
22 C25 C C25 N Y N 0 -3.674 3.721 1.158
23 C26 C C26 N Y N 0 -4.666 4.125 2.024
24 C27 C C27 N Y N 0 -5.356 5.304 1.798
25 C28 C C28 N Y N 0 -5.056 6.089 0.697
26 O31 O O31 N N N 0 -5.737 7.246 0.481
27 C29 C C29 N Y N 0 -4.053 5.697 -0.184
28 O30 O O30 N N N 0 -3.756 6.464 -1.264
29 C5 C C5 N Y N 0 -0.533 -0.005 -1.546
30 C6 C C6 N Y N 0 0.005 -1.202 -1.112
31 C7 C C7 N N N 0 -0.586 -2.507 -1.581
32 N32 N N32 N N N 0 -1.641 -2.926 -0.655
33 C33 C C33 N N N 0 -2.314 -4.073 -0.875
34 O34 O O34 N N N 0 -2.046 -4.759 -1.842
35 C35 C C35 N Y N 0 -3.377 -4.495 0.057
36 C36 C C36 N Y N 0 -3.688 -3.709 1.17
37 C37 C C37 N Y N 0 -4.681 -4.106 2.039
38 C38 C C38 N Y N 0 -5.375 -5.284 1.816
39 C39 C C39 N Y N 0 -5.078 -6.074 0.718
40 O42 O O42 N N N 0 -5.764 -7.229 0.506
41 C40 C C40 N Y N 0 -4.082 -5.682 -0.171
42 O41 O O41 N N N 0 -3.788 -6.454 -1.249
43 H20 H H20 N N N 0 10.354 0.904 0.883
44 H19 H H19 N N N 0 7.78 -0.945 2.506
45 H16 H H16 N N N 0 9.757 -0.027 -1.834
46 H15 H H15 N N N 0 7.586 -0.025 -2.989
47 H14 H H14 N N N 0 5.497 -0.018 -1.699
48 H10 H H10 N N N 0 4.015 -0.013 -0.617
49 H9C1 H 1H9C N N N 0 2.762 -0.895 1.755
50 H9C2 H 2H9C N N N 0 2.765 0.885 1.751
51 H1 H H1 N N N 0 1.503 -2.138 0.092
52 H3 H H3 N N N 0 1.508 2.127 0.088
53 H8C1 H 1H8C N N N 0 0.206 3.256 -1.623
54 H8C2 H 2H8C N N N 0 -0.998 2.366 -2.585
55 H21 H H21 N N N 0 -1.846 2.38 0.109
56 H25 H H25 N N N 0 -3.14 2.8 1.34
57 H26 H H26 N N N 0 -4.907 3.518 2.885
58 H27 H H27 N N N 0 -6.131 5.613 2.482
59 H31 H H31 N N N 0 -5.251 7.947 0.937
60 H30 H H30 N N N 0 -3.071 7.088 -0.985
61 H5 H H5 N N N 0 -1.375 -0.004 -2.221
62 H7C1 H 1H7C N N N 0 -1.007 -2.377 -2.578
63 H7C2 H 2H7C N N N 0 0.194 -3.268 -1.612
64 H32 H H32 N N N 0 -1.855 -2.379 0.116
65 H36 H H36 N N N 0 -3.15 -2.789 1.349
66 H37 H H37 N N N 0 -4.918 -3.497 2.898
67 H38 H H38 N N N 0 -6.151 -5.588 2.502
68 H42 H H42 N N N 0 -6.53 -7.003 -0.04
69 H41 H H41 N N N 0 -4.356 -6.153 -1.972



ECA : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O20 C17 O C sing 1.36 N N
2 O20 H20 O H sing 0.97 N N
3 C17 C18 C C doub 1.39 N Y
4 C17 C16 C C sing 1.38 N Y
5 C18 O19 C O sing 1.36 N N
6 C18 C13 C C sing 1.4 N Y
7 O19 H19 O H sing 0.97 N N
8 C16 C15 C C doub 1.39 N Y
9 C16 H16 C H sing 1.08 N N
10 C15 C14 C C sing 1.38 N Y
11 C15 H15 C H sing 1.08 N N
12 C14 C13 C C doub 1.4 N Y
13 C14 H14 C H sing 1.08 N N
14 C13 C11 C C sing 1.48 N N
15 C11 O12 C O doub 1.22 N N
16 C11 N10 C N sing 1.35 N N
17 N10 C9 N C sing 1.47 N N
18 N10 H10 N H sing 0.97 N N
19 C9 C2 C C sing 1.51 N N
20 C9 H9C1 C H sing 1.09 N N
21 C9 H9C2 C H sing 1.09 N N
22 C2 C1 C C doub 1.38 N Y
23 C2 C3 C C sing 1.38 N Y
24 C1 C6 C C sing 1.38 N Y
25 C1 H1 C H sing 1.08 N N
26 C3 C4 C C doub 1.38 N Y
27 C3 H3 C H sing 1.08 N N
28 C4 C8 C C sing 1.51 N N
29 C4 C5 C C sing 1.38 N Y
30 C8 N21 C N sing 1.46 N N
31 C8 H8C1 C H sing 1.09 N N
32 C8 H8C2 C H sing 1.09 N N
33 N21 C22 N C sing 1.35 N N
34 N21 H21 N H sing 0.97 N N
35 C22 O23 C O doub 1.22 N N
36 C22 C24 C C sing 1.48 N N
37 C24 C25 C C doub 1.4 N Y
38 C24 C29 C C sing 1.4 N Y
39 C25 C26 C C sing 1.38 N Y
40 C25 H25 C H sing 1.08 N N
41 C26 C27 C C doub 1.38 N Y
42 C26 H26 C H sing 1.08 N N
43 C27 C28 C C sing 1.39 N Y
44 C27 H27 C H sing 1.08 N N
45 C28 O31 C O sing 1.36 N N
46 C28 C29 C C doub 1.39 N Y
47 O31 H31 O H sing 0.97 N N
48 C29 O30 C O sing 1.36 N N
49 O30 H30 O H sing 0.97 N N
50 C5 C6 C C doub 1.38 N Y
51 C5 H5 C H sing 1.08 N N
52 C6 C7 C C sing 1.51 N N
53 C7 N32 C N sing 1.46 N N
54 C7 H7C1 C H sing 1.09 N N
55 C7 H7C2 C H sing 1.09 N N
56 N32 C33 N C sing 1.35 N N
57 N32 H32 N H sing 0.97 N N
58 C33 O34 C O doub 1.22 N N
59 C33 C35 C C sing 1.48 N N
60 C35 C36 C C doub 1.4 N Y
61 C35 C40 C C sing 1.4 N Y
62 C36 C37 C C sing 1.38 N Y
63 C36 H36 C H sing 1.08 N N
64 C37 C38 C C doub 1.39 N Y
65 C37 H37 C H sing 1.08 N N
66 C38 C39 C C sing 1.38 N Y
67 C38 H38 C H sing 1.08 N N
68 C39 O42 C O sing 1.36 N N
69 C39 C40 C C doub 1.39 N Y
70 O42 H42 O H sing 0.97 N N
71 C40 O41 C O sing 1.36 N N
72 O41 H41 O H sing 0.97 N N



ECA : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
ECA 2chu Open in New Window Bound ligand 2 1
ECA 2xv1 Open in New Window Bound ligand 1 1