Chemical Components in the PDB

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0TE : Summary

Code

0TE

One-letter code

X

Molecule name

chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper

Systematic names

ProgramVersionName
ACDLabs 12.01 chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper

Formula

C13 H11 Cl Cu N4 S2

Formal charge

0

Molecular weight

386.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
SMILES CACTVS 3.370 CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)S1)c4ccccn4
SMILES OpenEye OEToolkits 1.7.6 CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4
Canonical SMILES CACTVS 3.370 CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.7.6 CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4

IUPAC InChI

InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H-,14,15,17,18);1H;/q-2;;+4/p-2

IUPAC InChI key

YLWQIHKUHNHPEC-UHFFFAOYSA-L
0TE

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned



0TE : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 1.032 -1.316 -2.215
2 C1 C C1 N N N 0 -0.521 -3.197 0.611
3 N1 N N1 N N N 0 -0.433 -1.89 0.232
4 S1 S S1 N N N 0 2.289 -0.98 0.702
5 C2 C C2 N N N 0 -1.7 -3.715 1.009
6 N2 N N2 N Y N 0 -3.487 1.084 0.136
7 S2 S S2 N N N 0 3.983 1.697 0.757
8 C3 C C3 N N N 0 -2.855 -2.905 1.036
9 N3 N N3 N N N 0 0.18 0.5 -0.023
10 C4 C C4 N N N 0 -2.777 -1.592 0.714
11 N4 N N4 N N N 0 1.312 1.288 0.12
12 C5 C C5 N N N 0 -1.525 -1.028 0.346
13 C6 C C6 N N N 0 -1.197 0.293 0.106
14 C7 C C7 N Y N 0 -2.189 1.365 -0.001
15 C8 C C8 N Y N 0 -1.77 2.681 -0.246
16 C9 C C9 N Y N 0 -2.719 3.678 -0.344
17 C10 C C10 N Y N 0 -4.061 3.339 -0.194
18 C11 C C11 N Y N 0 -4.408 2.023 0.046
19 C12 C C12 N N N 0 2.498 0.788 0.494
20 C13 C C13 N N N 0 3.492 3.401 0.372
21 CU1 CU CU1 R N N 0 0.716 -1.001 -0.41
22 H1 H H1 N N N 0 0.359 -3.823 0.588
23 H2 H H2 N N N 0 -1.761 -4.752 1.307
24 H3 H H3 N N N 0 -3.805 -3.334 1.315
25 H4 H H4 N N N 0 -3.664 -0.975 0.736
26 H5 H H5 N N N 0 -0.721 2.911 -0.357
27 H6 H H6 N N N 0 -2.427 4.701 -0.532
28 H7 H H7 N N N 0 -4.825 4.098 -0.266
29 H8 H H8 N N N 0 -5.449 1.761 0.161
30 H9 H H9 N N N 0 4.347 4.064 0.502
31 H10 H H10 N N N 0 3.145 3.454 -0.66
32 H11 H H11 N N N 0 2.689 3.708 1.041



0TE : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 CU1 CL CU sing 1.86 N N
2 C1 C2 C C doub 1.35 N N
3 C1 N1 C N sing 1.36 N N
4 C2 C3 C C sing 1.41 N N
5 CU1 N1 CU N sing 1.59 N N
6 CU1 S1 CU S sing 1.93 N N
7 CU1 N3 CU N sing 1.64 N N
8 N1 C5 N C sing 1.4 N N
9 C3 C4 C C doub 1.35 N N
10 S1 C12 S C sing 1.79 N N
11 C5 C4 C C sing 1.42 N N
12 C5 C6 C C doub 1.38 N N
13 N3 C6 N C sing 1.4 N N
14 N3 N4 N N sing 1.39 N N
15 C12 N4 C N doub 1.34 N N
16 C12 S2 C S sing 1.76 N N
17 C6 C7 C C sing 1.46 N N
18 S2 C13 S C sing 1.81 N N
19 C8 C7 C C doub 1.4 N Y
20 C8 C9 C C sing 1.38 N Y
21 C7 N2 C N sing 1.34 N Y
22 C9 C10 C C doub 1.39 N Y
23 N2 C11 N C doub 1.32 N Y
24 C10 C11 C C sing 1.38 N Y
25 C1 H1 C H sing 1.08 N N
26 C2 H2 C H sing 1.08 N N
27 C3 H3 C H sing 1.08 N N
28 C4 H4 C H sing 1.08 N N
29 C8 H5 C H sing 1.08 N N
30 C9 H6 C H sing 1.08 N N
31 C10 H7 C H sing 1.08 N N
32 C11 H8 C H sing 1.08 N N
33 C13 H9 C H sing 1.09 N N
34 C13 H10 C H sing 1.09 N N
35 C13 H11 C H sing 1.09 N N



0TE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0TE 4fea Open in New Window Bound ligand 2 1