Chemical Components in the PDB

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FXD : Summary

Code

FXD

One-letter code

X

Molecule name

2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
OpenEye OEToolkits 2.0.6 [2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] benzoate

Formula

C21 H14 Br2 N2 O5

Formal charge

0

Molecular weight

534.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br)Br)OC(=O)c3ccccc3)=O
SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H14Br2N2O5/c22-15-10-14(12-24-20(26)16-8-4-5-9-18(16)25(28)29)19(17(23)11-15)30-21(27)13-6-2-1-3-7-13/h1-11H,12H2,(H,24,26)

IUPAC InChI key

TYMXZAAQZPJROA-UHFFFAOYSA-N
FXD

wwPDB Information

Atom count

44 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-23

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned



FXD : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N16 N N1 N N N 1 -4.693 0.876 -0.915
2 C15 C C1 N Y N 0 -4.321 1.775 0.2
3 C2 C C2 N Y N 0 2.634 -1.075 -0.004
4 C1 C C3 N Y N 0 1.464 -0.585 -0.57
5 C10 C C4 N Y N 0 -3.049 2.347 0.243
6 C9 C C5 N N N 0 -2.069 2.057 -0.825
7 C12 C C6 N Y N 0 -3.626 3.46 2.292
8 C14 C C7 N Y N 0 -5.234 2.054 1.197
9 C7 C C8 N N N 0 0.118 1.28 -1.567
10 C6 C C9 N Y N 0 1.386 0.746 -0.954
11 C5 C C10 N Y N 0 2.472 1.581 -0.773
12 C4 C C11 N Y N 0 3.637 1.091 -0.21
13 C3 C C12 N Y N 0 3.717 -0.236 0.175
14 O17 O O1 N N N 0 -2.358 2.261 -1.987
15 C11 C C13 N Y N 0 -2.706 3.194 1.299
16 C13 C C14 N Y N 0 -4.888 2.895 2.24
17 O18 O O2 N N N -1 -5.84 0.479 -1.02
18 O19 O O3 N N N 0 -3.854 0.538 -1.73
19 N8 N N2 N N N 0 -0.853 1.567 -0.509
20 BR1 BR BR1 N N N 0 5.121 2.237 0.036
21 BR2 BR BR2 N N N 0 2.741 -2.886 0.528
22 O20 O O4 N N N 0 0.397 -1.408 -0.747
23 C21 C C15 N N N 0 -0.489 -1.488 0.264
24 O22 O O5 N N N 0 -0.314 -0.84 1.277
25 C25 C C16 N Y N 0 -1.673 -2.362 0.142
26 C30 C C17 N Y N 0 -2.593 -2.447 1.189
27 C29 C C18 N Y N 0 -3.697 -3.266 1.068
28 C26 C C19 N Y N 0 -1.88 -3.104 -1.023
29 C27 C C20 N Y N 0 -2.988 -3.919 -1.13
30 C28 C C21 N Y N 0 -3.893 -4.002 -0.087
31 H1 H H1 N N N 0 -3.362 4.115 3.109
32 H2 H H2 N N N 0 -6.22 1.616 1.163
33 H3 H H3 N N N 0 0.338 2.195 -2.117
34 H4 H H4 N N N 0 -0.296 0.538 -2.25
35 H5 H H5 N N N 0 2.412 2.617 -1.072
36 H6 H H6 N N N 0 4.627 -0.616 0.615
37 H7 H H7 N N N 0 -1.723 3.639 1.338
38 H8 H H8 N N N 0 -5.604 3.106 3.02
39 H9 H H9 N N N 0 -0.622 1.404 0.419
40 H10 H H10 N N N 0 -2.442 -1.873 2.091
41 H11 H H11 N N N 0 -4.41 -3.333 1.877
42 H12 H H12 N N N 0 -1.174 -3.039 -1.838
43 H13 H H13 N N N 0 -3.149 -4.492 -2.031
44 H14 H H14 N N N 0 -4.759 -4.642 -0.177



FXD : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C26 C C doub 1.38 N Y
2 C27 C28 C C sing 1.38 N Y
3 C26 C25 C C sing 1.4 N Y
4 O22 C21 O C doub 1.22 N N
5 C28 C29 C C doub 1.38 N Y
6 BR2 C2 BR C sing 1.89 N N
7 C25 C21 C C sing 1.48 N N
8 C25 C30 C C doub 1.4 N Y
9 C21 O20 C O sing 1.35 N N
10 C29 C30 C C sing 1.38 N Y
11 C2 C3 C C doub 1.38 N Y
12 C2 C1 C C sing 1.39 N Y
13 C3 C4 C C sing 1.38 N Y
14 O20 C1 O C sing 1.36 N N
15 C1 C6 C C doub 1.39 N Y
16 C4 BR1 C BR sing 1.89 N N
17 C4 C5 C C doub 1.38 N Y
18 C6 C5 C C sing 1.38 N Y
19 C6 C7 C C sing 1.51 N N
20 C7 N8 C N sing 1.46 N N
21 O17 C9 O C doub 1.21 N N
22 N8 C9 N C sing 1.35 N N
23 C9 C10 C C sing 1.48 N N
24 O19 N16 O N doub 1.22 N N
25 N16 O18 N O sing 1.22 N N
26 N16 C15 N C sing 1.48 N N
27 C10 C15 C C doub 1.4 N Y
28 C10 C11 C C sing 1.4 N Y
29 C15 C14 C C sing 1.38 N Y
30 C11 C12 C C doub 1.38 N Y
31 C14 C13 C C doub 1.38 N Y
32 C12 C13 C C sing 1.38 N Y
33 C12 H1 C H sing 1.08 N N
34 C14 H2 C H sing 1.08 N N
35 C7 H3 C H sing 1.09 N N
36 C7 H4 C H sing 1.09 N N
37 C5 H5 C H sing 1.08 N N
38 C3 H6 C H sing 1.08 N N
39 C11 H7 C H sing 1.08 N N
40 C13 H8 C H sing 1.08 N N
41 N8 H9 N H sing 0.97 N N
42 C30 H10 C H sing 1.08 N N
43 C29 H11 C H sing 1.08 N N
44 C26 H12 C H sing 1.08 N N
45 C27 H13 C H sing 1.08 N N
46 C28 H14 C H sing 1.08 N N



FXD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FXD 6d6a Open in New Window Bound ligand 8 1