Chemical Components in the PDB

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33R : Summary

Code

33R

One-letter code

X

Molecule name

(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits 1.9.2 (2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

Formula

C18 H12 Cl2 N4 O4 S

Formal charge

0

Molecular weight

451.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)\C(=O)O
SMILES CACTVS 3.385 OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O)N(=O)=O
Canonical SMILES CACTVS 3.385 OC(=O)C(/Cc1ccccc1[N](=O)=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(=O)O)N(=O)=O

IUPAC InChI

InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+

IUPAC InChI key

KFRKRECSIYXARE-HYARGMPZSA-N
33R

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-10

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



33R : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 -3.531 0.962 0.085
2 C17 C C2 N Y N 0 -5.914 1.134 0.33
3 C20 C C3 N Y N 0 -4.908 -0.99 -0.165
4 C22 C C4 N Y N 0 -3.658 -0.403 -0.168
5 C28 C C5 N Y N 0 3.826 -0.22 1.577
6 CL19 CL CL1 N N N 0 -7.605 -0.963 0.069
7 CL21 CL CL2 N N N 0 -5.068 -2.69 -0.48
8 C01 C C6 N Y N 0 4.244 -2.281 2.72
9 C02 C C7 N Y N 0 4.331 -2.937 1.507
10 C03 C C8 N Y N 0 4.17 -2.233 0.328
11 N04 N N1 N N N 0 4.261 -2.936 -0.972
12 O05 O O1 N N N 0 4.581 -4.111 -1.008
13 O06 O O2 N N N 0 4.017 -2.339 -2.005
14 C07 C C9 N Y N 0 3.918 -0.875 0.363
15 C08 C C10 N N N 0 3.742 -0.108 -0.923
16 C09 C C11 N N N 0 3.595 1.36 -0.615
17 N10 N N2 N N N 0 2.426 1.848 -0.305
18 N11 N N3 N N N 0 1.29 1.03 -0.357
19 C12 C C12 N Y N 0 0.034 1.572 -0.133
20 N13 N N4 N Y N 0 -1.083 0.913 -0.155
21 C14 C C13 N Y N 0 -2.191 1.598 0.082
22 C16 C C14 N Y N 0 -4.668 1.728 0.335
23 C18 C C15 N Y N 0 -6.035 -0.222 0.079
24 C23 C C16 N Y N 0 -2.018 2.911 0.321
25 S24 S S1 N Y N 0 -0.293 3.263 0.234
26 C25 C C17 N N N 0 4.729 2.212 -0.663
27 O26 O O3 N N N 0 5.8 1.778 -1.041
28 O27 O O4 N N N 0 4.618 3.504 -0.289
29 C29 C C18 N Y N 0 3.992 -0.922 2.755
30 H171 H H1 N N N 0 -6.795 1.728 0.52
31 H221 H H2 N N N 0 -2.78 -1.0 -0.367
32 H281 H H3 N N N 0 3.629 0.842 1.604
33 H011 H H4 N N N 0 4.374 -2.83 3.641
34 H021 H H5 N N N 0 4.527 -3.999 1.48
35 H082 H H6 N N N 0 4.614 -0.26 -1.559
36 H081 H H7 N N N 0 2.85 -0.462 -1.438
37 H111 H H8 N N N 0 1.382 0.083 -0.549
38 H161 H H9 N N N 0 -4.575 2.786 0.531
39 H231 H H10 N N N 0 -2.8 3.625 0.533
40 H1 H H11 N N N 0 5.443 4.004 -0.356
41 H291 H H12 N N N 0 3.924 -0.41 3.704



33R : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 C01 C C doub 1.38 N Y
2 C02 C03 C C sing 1.38 N Y
3 C01 C29 C C sing 1.38 N Y
4 O06 N04 O N doub 1.22 N N
5 N04 O05 N O doub 1.22 N N
6 N04 C03 N C sing 1.48 N N
7 C03 C07 C C doub 1.38 N Y
8 C29 C28 C C doub 1.38 N Y
9 C07 C28 C C sing 1.38 N Y
10 C07 C08 C C sing 1.51 N N
11 C08 C09 C C sing 1.51 N N
12 O26 C25 O C doub 1.22 N N
13 C25 C09 C C sing 1.42 N N
14 C25 O27 C O sing 1.35 N N
15 C09 N10 C N doub 1.3 E N
16 N10 N11 N N sing 1.4 N N
17 N11 C12 N C sing 1.39 N N
18 C12 N13 C N doub 1.3 N Y
19 C12 S24 C S sing 1.76 N Y
20 N13 C14 N C sing 1.32 N Y
21 C16 C17 C C doub 1.38 N Y
22 C16 C15 C C sing 1.39 N Y
23 S24 C23 S C sing 1.76 N Y
24 C17 C18 C C sing 1.38 N Y
25 C14 C15 C C sing 1.48 N N
26 C14 C23 C C doub 1.35 N Y
27 C15 C22 C C doub 1.39 N Y
28 C18 CL19 C CL sing 1.74 N N
29 C18 C20 C C doub 1.39 N Y
30 C22 C20 C C sing 1.38 N Y
31 C20 CL21 C CL sing 1.74 N N
32 C17 H171 C H sing 1.08 N N
33 C22 H221 C H sing 1.08 N N
34 C28 H281 C H sing 1.08 N N
35 C01 H011 C H sing 1.08 N N
36 C02 H021 C H sing 1.08 N N
37 C08 H082 C H sing 1.09 N N
38 C08 H081 C H sing 1.09 N N
39 N11 H111 N H sing 0.97 N N
40 C16 H161 C H sing 1.08 N N
41 C23 H231 C H sing 1.08 N N
42 O27 H1 O H sing 0.97 N N
43 C29 H291 C H sing 1.08 N N



33R : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
33R 4tpw Open in New Window Bound ligand 1 1