Chemical Components in the PDB

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ECW : Summary

Code

ECW

One-letter code

X

Molecule name

[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate

Formula

C18 H19 Br N2 O6

Formal charge

0

Molecular weight

439.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br
Canonical SMILES CACTVS 3.385 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br

IUPAC InChI

InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3

IUPAC InChI key

ZLXQPKWHPMMLFG-UHFFFAOYSA-N
ECW

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-19

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned



ECW : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C C1 N Y N 0 3.686 0.861 -0.285
2 CAC C C2 N Y N 0 4.296 -0.248 0.191
3 CAD C C3 N Y N 0 3.299 -1.218 0.381
4 CAE C C4 N Y N 0 2.117 -0.645 0.007
5 CAJ C C5 N N N 0 0.801 -1.288 0.038
6 CAM C C6 N N N 0 -1.563 -1.306 -0.304
7 CAN C C7 N N N 0 -2.662 -0.393 -0.784
8 CAQ C C8 N N N 0 -5.002 0.037 -1.311
9 CAR C C9 N Y N 0 -5.433 1.066 -0.298
10 CAS C C10 N Y N 0 -4.729 2.248 -0.17
11 CAT C C11 N Y N 0 -5.125 3.192 0.759
12 CAU C C12 N Y N 0 -6.225 2.952 1.561
13 CAV C C13 N Y N 0 -6.929 1.77 1.434
14 CAZ C C17 N N N 0 -5.744 -2.427 -0.418
15 CAW C C14 N Y N 0 -6.537 0.829 0.5
16 CAX C C15 N N N 0 -4.285 -2.081 -0.112
17 CAY C C16 N N N 0 -3.374 -3.177 -0.669
18 CBA C C18 N N N 0 -4.092 -1.977 1.402
19 NAF N N1 N N N 1 4.359 2.132 -0.634
20 NAP N N2 N N N 0 -3.945 -0.8 -0.737
21 OAA O O1 N Y N 0 2.373 0.618 -0.394
22 OAL O O5 N N N 0 -0.292 -0.606 -0.361
23 OAG O O2 N N N 0 5.564 2.242 -0.494
24 OAH O O3 N N N -1 3.708 3.069 -1.06
25 OAK O O4 N N N 0 0.694 -2.437 0.423
26 OAO O O6 N N N 0 -2.391 0.709 -1.212
27 BR BR BR1 N N N 0 6.144 -0.454 0.534
28 H1 H H1 N N N 0 3.44 -2.223 0.751
29 H2 H H2 N N N 0 -1.765 -1.609 0.723
30 H3 H H3 N N N 0 -1.52 -2.189 -0.941
31 H4 H H4 N N N 0 -5.853 -0.587 -1.582
32 H5 H H5 N N N 0 -4.623 0.54 -2.201
33 H6 H H6 N N N 0 -3.869 2.435 -0.797
34 H7 H H7 N N N 0 -4.574 4.115 0.859
35 H8 H H8 N N N 0 -6.534 3.689 2.288
36 H9 H H9 N N N 0 -7.788 1.583 2.061
37 H10 H H10 N N N 0 -7.087 -0.095 0.4
38 H11 H H11 N N N 0 -2.407 -3.135 -0.168
39 H12 H H12 N N N 0 -3.83 -4.152 -0.495
40 H13 H H13 N N N 0 -3.236 -3.026 -1.739
41 H14 H H14 N N N 0 -5.868 -2.56 -1.493
42 H15 H H15 N N N 0 -6.014 -3.349 0.096
43 H19 H H19 N N N 0 -3.088 -1.612 1.616
44 H16 H H16 N N N 0 -6.389 -1.618 -0.075
45 H17 H H17 N N N 0 -4.826 -1.286 1.815
46 H18 H H18 N N N 0 -4.225 -2.96 1.853



ECW : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAV CAU C C doub 1.38 N Y
2 CAV CAW C C sing 1.38 N Y
3 CAU CAT C C sing 1.38 N Y
4 CAW CAR C C doub 1.38 N Y
5 CAT CAS C C doub 1.38 N Y
6 CAR CAS C C sing 1.38 N Y
7 CAR CAQ C C sing 1.51 N N
8 CAY CAX C C sing 1.53 N N
9 CAQ NAP C N sing 1.47 N N
10 BR CAC BR C sing 1.89 N N
11 CAX NAP C N sing 1.47 N N
12 CAX CAZ C C sing 1.53 N N
13 CAX CBA C C sing 1.53 N N
14 NAP CAN N C sing 1.35 N N
15 CAD CAC C C sing 1.4 N Y
16 CAD CAE C C doub 1.37 N Y
17 CAC CAB C C doub 1.35 N Y
18 OAL CAM O C sing 1.45 N N
19 OAL CAJ O C sing 1.35 N N
20 CAM CAN C C sing 1.51 N N
21 CAN OAO C O doub 1.21 N N
22 CAE CAJ C C sing 1.47 N N
23 CAE OAA C O sing 1.35 N Y
24 CAB OAA C O sing 1.34 N Y
25 CAB NAF C N sing 1.48 N N
26 OAG NAF O N doub 1.22 N N
27 CAJ OAK C O doub 1.22 N N
28 NAF OAH N O sing 1.22 N N
29 CAD H1 C H sing 1.08 N N
30 CAM H2 C H sing 1.09 N N
31 CAM H3 C H sing 1.09 N N
32 CAQ H4 C H sing 1.09 N N
33 CAQ H5 C H sing 1.09 N N
34 CAS H6 C H sing 1.08 N N
35 CAT H7 C H sing 1.08 N N
36 CAU H8 C H sing 1.08 N N
37 CAV H9 C H sing 1.08 N N
38 CAW H10 C H sing 1.08 N N
39 CAY H11 C H sing 1.09 N N
40 CAY H12 C H sing 1.09 N N
41 CAY H13 C H sing 1.09 N N
42 CAZ H14 C H sing 1.09 N N
43 CAZ H15 C H sing 1.09 N N
44 CAZ H16 C H sing 1.09 N N
45 CBA H17 C H sing 1.09 N N
46 CBA H18 C H sing 1.09 N N
47 CBA H19 C H sing 1.09 N N



ECW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ECW 7xj5 Open in New Window Bound ligand 1 1