Chemical Components in the PDB

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BRS : Summary

Code

BRS

One-letter code

X

Molecule name

2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
OpenEye OEToolkits 1.5.0 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol

Formula

C14 H11 Cl N2 O5

Formal charge

0

Molecular weight

322.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C
SMILES CACTVS 3.341 C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1

IUPAC InChI key

MOZUMFSUQQHSCO-MRVPVSSYSA-N
BRS

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



BRS : 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 N1 N N1 N N N 1 -3.731 1.605 0.899
2 O2 O O2 N N N 0 -3.619 2.81 0.763
3 O3 O O3 N N N -1 -4.682 1.146 1.506
4 N4 N N4 N N N 1 -2.023 -2.981 0.109
5 O5 O O5 N N N -1 -1.185 -3.729 -0.363
6 O6 O O6 N N N 0 -2.974 -3.439 0.717
7 C7 C C7 N Y N 0 -2.837 -0.669 0.479
8 C8 C C8 N Y N 0 -1.885 -1.517 -0.057
9 C9 C C9 N Y N 0 -0.805 -0.999 -0.747
10 C10 C C10 N Y N 0 -0.674 0.368 -0.903
11 C11 C C11 N Y N 0 -1.625 1.22 -0.362
12 C12 C C12 N Y N 0 -2.711 0.698 0.325
13 O13 O O13 N N N 0 -1.499 2.565 -0.514
14 C14 C C14 N Y N 0 2.47 1.692 -0.308
15 C15 C C15 N Y N 0 1.77 0.651 -0.889
16 C16 C C16 N Y N 0 2.229 -0.647 -0.764
17 C17 C C17 N Y N 0 3.393 -0.904 -0.065
18 C18 C C18 N Y N 0 4.095 0.137 0.517
19 C19 C C19 N Y N 0 3.632 1.435 0.395
20 CL20 CL CL20 N N N 0 5.554 -0.186 1.401
21 C21 C C21 R N N 0 0.503 0.931 -1.656
22 C22 C C22 N N N 0 0.587 0.277 -3.036
23 HC7 H HC7 N N N 0 -3.68 -1.076 1.017
24 HC9 H HC9 N N N 0 -0.063 -1.663 -1.165
25 HO13 H HO13 N N N 0 -0.993 2.886 0.245
26 HC14 H HC14 N N N 0 2.109 2.705 -0.403
27 HC16 H HC16 N N N 0 1.681 -1.459 -1.218
28 HC17 H HC17 N N N 0 3.754 -1.918 0.03
29 HC19 H HC19 N N N 0 4.179 2.248 0.849
30 HC21 H HC21 N N N 0 0.379 2.008 -1.771
31 H221 H 1H22 N N N 0 1.439 0.685 -3.581
32 H222 H 2H22 N N N 0 0.711 -0.8 -2.921
33 H223 H 3H22 N N N 0 -0.329 0.48 -3.591



BRS : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 O2 N O doub 1.22 N N
2 N1 O3 N O sing 1.22 N N
3 N1 C12 N C sing 1.48 N N
4 N4 O5 N O sing 1.22 N N
5 N4 O6 N O doub 1.22 N N
6 N4 C8 N C sing 1.48 N N
7 C7 C8 C C doub 1.38 N Y
8 C7 C12 C C sing 1.38 N Y
9 C7 HC7 C H sing 1.08 N N
10 C8 C9 C C sing 1.38 N Y
11 C9 C10 C C doub 1.38 N Y
12 C9 HC9 C H sing 1.08 N N
13 C10 C11 C C sing 1.39 N Y
14 C10 C21 C C sing 1.51 N N
15 C11 C12 C C doub 1.39 N Y
16 C11 O13 C O sing 1.36 N N
17 O13 HO13 O H sing 0.97 N N
18 C14 C15 C C doub 1.38 N Y
19 C14 C19 C C sing 1.38 N Y
20 C14 HC14 C H sing 1.08 N N
21 C15 C16 C C sing 1.38 N Y
22 C15 C21 C C sing 1.51 N N
23 C16 C17 C C doub 1.38 N Y
24 C16 HC16 C H sing 1.08 N N
25 C17 C18 C C sing 1.38 N Y
26 C17 HC17 C H sing 1.08 N N
27 C18 C19 C C doub 1.38 N Y
28 C18 CL20 C CL sing 1.74 N N
29 C19 HC19 C H sing 1.08 N N
30 C21 C22 C C sing 1.53 N N
31 C21 HC21 C H sing 1.09 N N
32 C22 H221 C H sing 1.09 N N
33 C22 H222 C H sing 1.09 N N
34 C22 H223 C H sing 1.09 N N



BRS : Used in PDB Entries

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