Chemical Components in the PDB

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FY1 : Summary

Code

FY1

One-letter code

X

Molecule name

N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide
OpenEye OEToolkits 2.0.6 ~{N}-[[3,5-bis(bromanyl)-2-(methoxymethoxy)phenyl]methyl]-2-nitro-benzamide

Formula

C16 H14 Br2 N2 O5

Formal charge

0

Molecular weight

474.101 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N+]([O-])(c1c(cccc1)C(NCc2c(c(Br)cc(c2)Br)OCOC)=O)=O
SMILES CACTVS 3.385 COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]

IUPAC InChI

InChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)

IUPAC InChI key

ZLGSUAWZOLKSNW-UHFFFAOYSA-N
FY1

wwPDB Information

Atom count

39 (25 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



FY1 : Atoms of Molecule

Total Number of Atoms: 39
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 -5.037 -0.754 -0.675
2 C15 C C1 N Y N 0 -4.983 0.335 0.326
3 C2 C C2 N Y N 0 2.261 -0.8 0.386
4 C1 C C3 N Y N 0 1.027 -0.59 -0.215
5 C10 C C4 N Y N 0 -3.953 1.275 0.281
6 C9 C C5 N N N 0 -2.912 1.187 -0.766
7 C12 C C6 N Y N 0 -4.883 2.376 2.202
8 C14 C C7 N Y N 0 -5.954 0.427 1.301
9 C8 C C8 N N N 0 0.936 -4.43 -0.557
10 C7 C C9 N N N 0 -0.597 0.865 -1.452
11 C6 C C10 N Y N 0 0.742 0.634 -0.8
12 C5 C C11 N Y N 0 1.686 1.643 -0.783
13 C4 C C12 N Y N 0 2.915 1.433 -0.184
14 C3 C C13 N Y N 0 3.2 0.213 0.404
15 O17 O O1 N N N 0 -3.226 1.226 -1.94
16 BR1 BR BR1 N N N 0 2.653 -2.469 1.185
17 O25 O O2 N N N 0 1.113 -3.312 -1.429
18 C21 C C14 N N N 0 0.026 -2.384 -1.412
19 O20 O O3 N N N 0 0.1 -1.584 -0.23
20 BR2 BR BR2 N N N 0 4.205 2.815 -0.164
21 N8 N N2 N N N 0 -1.616 1.063 -0.419
22 O19 O O4 N N N 0 -4.211 -0.803 -1.568
23 O18 O O5 N N N -1 -5.905 -1.606 -0.602
24 C11 C C15 N Y N 0 -3.909 2.3 1.228
25 C13 C C16 N Y N 0 -5.905 1.444 2.237
26 H1 H H1 N N N 0 -4.85 3.168 2.935
27 H2 H H2 N N N 0 -6.755 -0.297 1.334
28 H3 H H3 N N N 0 0.726 -4.075 0.452
29 H4 H H4 N N N 0 0.102 -5.037 -0.909
30 H5 H H5 N N N 0 1.845 -5.032 -0.549
31 H6 H H6 N N N 0 -0.544 1.751 -2.085
32 H7 H H7 N N N 0 -0.859 -0.001 -2.06
33 H8 H H8 N N N 0 1.466 2.595 -1.243
34 H9 H H9 N N N 0 4.16 0.051 0.872
35 H10 H H10 N N N 0 0.083 -1.741 -2.291
36 H11 H H11 N N N 0 -0.918 -2.93 -1.423
37 H12 H H12 N N N 0 -1.358 1.104 0.515
38 H13 H H13 N N N 0 -3.114 3.03 1.199
39 H14 H H14 N N N 0 -6.668 1.512 2.999



FY1 : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O17 C9 O C doub 1.22 N N
2 O19 N16 O N doub 1.22 N N
3 N16 O18 N O sing 1.22 N N
4 N16 C15 N C sing 1.48 N N
5 C9 C10 C C sing 1.48 N N
6 C9 N8 C N sing 1.35 N N
7 BR2 C4 BR C sing 1.89 N N
8 C15 C10 C C doub 1.4 N Y
9 C15 C14 C C sing 1.38 N Y
10 C5 C4 C C doub 1.38 N Y
11 C5 C6 C C sing 1.38 N Y
12 C10 C11 C C sing 1.4 N Y
13 C7 C6 C C sing 1.51 N N
14 C7 N8 C N sing 1.46 N N
15 C4 C3 C C sing 1.38 N Y
16 C6 C1 C C doub 1.39 N Y
17 C14 C13 C C doub 1.38 N Y
18 C3 C2 C C doub 1.38 N Y
19 C1 C2 C C sing 1.39 N Y
20 C1 O20 C O sing 1.36 N N
21 C11 C12 C C doub 1.38 N Y
22 C2 BR1 C BR sing 1.89 N N
23 O20 C21 O C sing 1.43 N N
24 C13 C12 C C sing 1.38 N Y
25 C8 O25 C O sing 1.43 N N
26 O25 C21 O C sing 1.43 N N
27 C12 H1 C H sing 1.08 N N
28 C14 H2 C H sing 1.08 N N
29 C8 H3 C H sing 1.09 N N
30 C8 H4 C H sing 1.09 N N
31 C8 H5 C H sing 1.09 N N
32 C7 H6 C H sing 1.09 N N
33 C7 H7 C H sing 1.09 N N
34 C5 H8 C H sing 1.08 N N
35 C3 H9 C H sing 1.08 N N
36 C21 H10 C H sing 1.09 N N
37 C21 H11 C H sing 1.09 N N
38 N8 H12 N H sing 0.97 N N
39 C11 H13 C H sing 1.08 N N
40 C13 H14 C H sing 1.08 N N



FY1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FY1 6d6p Open in New Window Bound ligand 4 1