Chemical Components in the PDB

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29O : Summary

Code

29O

One-letter code

X

Molecule name

N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
OpenEye OEToolkits 1.7.6 N-[3,5-bis(2-bromanylethanoylamino)phenyl]-2-bromanyl-ethanamide

Formula

C12 H12 Br3 N3 O3

Formal charge

0

Molecular weight

485.954 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
SMILES CACTVS 3.385 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr
Canonical SMILES CACTVS 3.385 BrCC(=O)Nc1cc(NC(=O)CBr)cc(NC(=O)CBr)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1NC(=O)CBr)NC(=O)CBr)NC(=O)CBr

IUPAC InChI

InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)

IUPAC InChI key

ZGENBODMIMDNJM-UHFFFAOYSA-N
29O

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-12

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned



29O : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.867 -0.852 -0.691
2 C2 C C2 N Y N 0 0.361 -1.352 -0.281
3 C3 C C3 N Y N 0 1.37 -0.482 0.109
4 C4 C C4 N Y N 0 1.151 0.889 0.088
5 C5 C C5 N Y N 0 -0.077 1.389 -0.323
6 C6 C C6 N Y N 0 -1.084 0.519 -0.717
7 N1 N N1 N N N 0 -1.884 -1.73 -1.083
8 N2 N N2 N N N 0 -0.299 2.77 -0.343
9 C7 C C7 N N N 0 -1.526 3.26 -0.078
10 C8 C C8 N N N 0 -2.034 -2.911 -0.453
11 C9 C C9 N N N 0 -3.191 -3.81 -0.804
12 O1 O O1 N N N 0 -1.237 -3.252 0.396
13 O2 O O2 N N N 0 -2.415 2.512 0.271
14 C10 C C10 N N N 0 -1.793 4.737 -0.214
15 N3 N N3 N N N 0 2.608 -0.986 0.523
16 C11 C C11 N N N 0 3.741 -0.324 0.218
17 O3 O O3 N N N 0 3.684 0.751 -0.342
18 C12 C C12 N N N 0 5.08 -0.918 0.572
19 H1 H H1 N N N 0 0.532 -2.418 -0.264
20 H2 H H2 N N N 0 1.935 1.566 0.392
21 H3 H H3 N N N 0 -2.04 0.908 -1.037
22 H4 H H4 N N N 0 -2.48 -1.487 -1.808
23 H5 H H5 N N N 0 0.431 3.375 -0.549
24 H6 H H6 N N N 0 -4.128 -3.288 -0.611
25 H7 H H7 N N N 0 -3.136 -4.079 -1.859
26 H9 H H9 N N N 0 -1.138 5.288 0.46
27 H10 H H10 N N N 0 -1.603 5.048 -1.241
28 H12 H H12 N N N 0 2.65 -1.811 1.03
29 H13 H H13 N N N 0 5.141 -1.06 1.651
30 H14 H H14 N N N 0 5.194 -1.88 0.072
31 BR1 BR BR1 N N Y 0 -3.111 -5.44 0.293
32 BR2 BR BR2 N N Y 0 -3.669 5.108 0.245
33 BR3 BR BR3 N N Y 0 6.512 0.296 -0.011



29O : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C sing 1.51 N N
2 O2 C7 O C doub 1.21 N N
3 C11 N3 C N sing 1.35 N N
4 C11 O3 C O doub 1.21 N N
5 N3 C3 N C sing 1.4 N N
6 C7 C10 C C sing 1.51 N N
7 C7 N2 C N sing 1.35 N N
8 C4 C3 C C doub 1.39 N Y
9 C4 C5 C C sing 1.39 N Y
10 C3 C2 C C sing 1.39 N Y
11 N2 C5 N C sing 1.4 N N
12 C5 C6 C C doub 1.39 N Y
13 C2 C1 C C doub 1.39 N Y
14 C6 C1 C C sing 1.39 N Y
15 C1 N1 C N sing 1.4 N N
16 O1 C8 O C doub 1.21 N N
17 N1 C8 N C sing 1.35 N N
18 C8 C9 C C sing 1.51 N N
19 C2 H1 C H sing 1.08 N N
20 C4 H2 C H sing 1.08 N N
21 C6 H3 C H sing 1.08 N N
22 N1 H4 N H sing 0.97 N N
23 N2 H5 N H sing 0.97 N N
24 C9 H6 C H sing 1.09 N N
25 C9 H7 C H sing 1.09 N N
26 C10 H9 C H sing 1.09 N N
27 C10 H10 C H sing 1.09 N N
28 N3 H12 N H sing 0.97 N N
29 C12 H13 C H sing 1.09 N N
30 C12 H14 C H sing 1.09 N N
31 C9 BR1 C BR sing 1.97 N N
32 C10 BR2 C BR sing 1.97 N N
33 C12 BR3 C BR sing 1.97 N N



29O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
29O 4mny Open in New Window Bound ligand 2 1