Chemical Components in the PDB

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ELJ : Summary

Code

ELJ

One-letter code

X

Molecule name

chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)

Systematic names

ProgramVersionName
ACDLabs 12.01 chloro(N-phenylpyridine-2-carbothioamide-kappa~2~N~1~,S)osmium - 1-methyl-4-(propan-2-yl)benzene (1:1)
OpenEye OEToolkits 1.7.6 9-chloranyl-N-phenyl-8$l^{3}-thia-1$l^{4}-aza-9$l^{3}-osmabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-amine; 1-methyl-4-propan-2-yl-benzene

Formula

C22 H24 Cl N2 Os S

Formal charge

0

Molecular weight

574.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
SMILES CACTVS 3.370 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl
Canonical SMILES CACTVS 3.370 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl

IUPAC InChI

InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-8(2)10-6-4-9(3)5-7-10;;/h1-9H,(H,14,15);4-8H,1-3H3;1H;/q;;;+1/p-1

IUPAC InChI key

CSBMINAMHOZLQK-UHFFFAOYSA-M
ELJ

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-09

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



ELJ : Atoms of Molecule

Total Number of Atoms: 51
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
2 C10 C C10 N Y N 0
3 C11 C C11 N Y N 0
4 C12 C C12 N Y N 0
5 C13 C C13 N Y N 0
6 C14 C C14 N Y N 0
7 C15 C C15 N Y N 0
8 C16 C C16 N Y N 0
9 C17 C C17 N Y N 0
10 C18 C C18 N Y N 0
11 C19 C C19 N N N 0
12 C2 C C2 N Y N 0
13 C20 C C20 N N N 0
14 C21 C C21 N N N 0
15 C22 C C22 N N N 0
16 C3 C C3 N Y N 0
17 C4 C C4 N Y N 0
18 C5 C C5 N Y N 0
19 C6 C C6 N N N 0
20 C7 C C7 N Y N 0
21 C8 C C8 N Y N 0
22 C9 C C9 N Y N 0
23 CL1 CL CL1 N N Y 0
24 H1 H H1 N N N 0
25 H10 H H10 N N N 0
26 H14 H H14 N N N 0
27 H15 H H15 N N N 0
28 H16 H H16 N N N 0
29 H17 H H17 N N N 0
30 H18 H H18 N N N 0
31 H19 H H19 N N N 0
32 H2 H H2 N N N 0
33 H20 H H20 N N N 0
34 H21 H H21 N N N 0
35 H211 H H211 N N N 0
36 H22 H H22 N N N 0
37 H221 H H221 N N N 0
38 H23 H H23 N N N 0
39 H231 H H231 N N N 0
40 H24 H H24 N N N 0
41 H3 H H3 N N N 0
42 H4 H H4 N N N 0
43 H5 H H5 N N N 0
44 H6 H H6 N N N 0
45 H7 H H7 N N N 0
46 H8 H H8 N N N 0
47 H9 H H9 N N N 0
48 N1 N N1 N Y N 0
49 N2 N N2 N N N 0
50 OS1 OS OS1 N N N 0
51 S1 S S1 N N N 0



ELJ : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub N Y
2 C1 N1 C N sing N Y
3 C1 H1 C H sing N N
4 C2 C3 C C sing N Y
5 C2 H2 C H sing N N
6 C3 C4 C C doub N Y
7 C3 H3 C H sing N N
8 C4 C5 C C sing N Y
9 C4 H4 C H sing N N
10 C5 C6 C C sing N N
11 C5 N1 C N doub N Y
12 C6 S1 C S doub N N
13 C6 N2 C N sing N N
14 N1 OS1 N OS sing N N
15 C7 C8 C C doub N Y
16 C7 C12 C C sing N Y
17 C7 N2 C N sing N N
18 S1 OS1 S OS sing N N
19 C8 C9 C C sing N Y
20 C8 H5 C H sing N N
21 C9 C10 C C doub N Y
22 C9 H6 C H sing N N
23 C10 C11 C C sing N Y
24 C10 H7 C H sing N N
25 C11 C12 C C doub N Y
26 C11 H8 C H sing N N
27 C12 H9 C H sing N N
28 C13 C14 C C sing N Y
29 C13 C18 C C doub N Y
30 C13 C19 C C sing N N
31 C14 C15 C C doub N Y
32 C15 C16 C C sing N Y
33 C16 C17 C C doub N Y
34 C16 C20 C C sing N N
35 C17 C18 C C sing N Y
36 N2 H10 N H sing N N
37 C19 H14 C H sing N N
38 C19 H15 C H sing N N
39 C19 H16 C H sing N N
40 C20 C21 C C sing N N
41 C20 C22 C C sing N N
42 C20 H17 C H sing N N
43 C21 H18 C H sing N N
44 C21 H19 C H sing N N
45 C21 H20 C H sing N N
46 C22 H21 C H sing N N
47 C22 H22 C H sing N N
48 C22 H23 C H sing N N
49 OS1 CL1 OS CL sing N N
50 H211 C15 H C sing N N
51 C17 H221 C H sing N N
52 C14 H231 C H sing N N
53 C18 H24 C H sing N N
54 OS1 C13 OS C sing N N
55 OS1 C14 OS C sing N N
56 OS1 C15 OS C sing N N
57 OS1 C16 OS C sing N N
58 OS1 C17 OS C sing N N
59 OS1 C18 OS C sing N N



ELJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ELJ 4j8u Open in New Window Bound ligand 3 1