Chemical Components in the PDB

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B5J : Summary

Code

B5J

One-letter code

X

Molecule name

methyltriphenylphosphonium

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl(triphenyl)phosphanium
OpenEye OEToolkits 2.0.7 methyl(triphenyl)phosphanium

Formula

C19 H18 P

Formal charge

1

Molecular weight

277.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
SMILES CACTVS 3.385 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
Canonical SMILES CACTVS 3.385 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3

IUPAC InChI

InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1

IUPAC InChI key

AZFQCTBZOPUVOW-UHFFFAOYSA-N
B5J

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-12

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned



B5J : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 1.52 -2.113 -0.154
2 C13 C C2 N Y N 0 -0.624 -3.856 -0.269
3 C15 C C3 N Y N 0 1.338 1.073 0.143
4 C17 C C4 N Y N 0 2.196 2.501 -1.577
5 C20 C C5 N Y N 0 2.504 1.243 0.866
6 C01 C C6 N N N 0 0.047 0.056 2.617
7 C03 C C7 N Y N 0 -1.59 0.629 0.206
8 C04 C C8 N Y N 0 -2.059 0.252 -1.038
9 C05 C C9 N Y N 0 -3.281 0.717 -1.487
10 C06 C C10 N Y N 0 -4.033 1.561 -0.691
11 C07 C C11 N Y N 0 -3.564 1.938 0.553
12 C08 C C12 N Y N 0 -2.345 1.468 1.004
13 C09 C C13 N Y N 0 0.259 -1.685 0.22
14 C11 C C14 N Y N 0 1.707 -3.411 -0.59
15 C12 C C15 N Y N 0 0.635 -4.282 -0.648
16 C14 C C16 N Y N 0 -0.813 -2.555 0.157
17 C16 C C17 N Y N 0 1.184 1.702 -1.078
18 C18 C C18 N Y N 0 3.362 2.671 -0.854
19 C19 C C19 N Y N 0 3.516 2.042 0.367
20 P02 P P1 N N N 1 0.014 0.018 0.794
21 H1 H H1 N N N 0 2.357 -1.433 -0.108
22 H2 H H2 N N N 0 -1.461 -4.536 -0.314
23 H3 H H3 N N N 0 2.075 2.992 -2.531
24 H4 H H4 N N N 0 2.625 0.752 1.82
25 H5 H H5 N N N 0 -0.749 -0.577 3.008
26 H6 H H6 N N N 0 1.01 -0.311 2.97
27 H7 H H7 N N N 0 -0.101 1.079 2.961
28 H8 H H8 N N N 0 -1.471 -0.407 -1.66
29 H9 H H9 N N N 0 -3.647 0.423 -2.459
30 H10 H H10 N N N 0 -4.986 1.929 -1.044
31 H11 H H11 N N N 0 -4.152 2.597 1.175
32 H12 H H12 N N N 0 -1.979 1.762 1.976
33 H13 H H13 N N N 0 2.69 -3.745 -0.887
34 H14 H H14 N N N 0 0.783 -5.299 -0.982
35 H15 H H15 N N N 0 -1.797 -2.221 0.454
36 H16 H H16 N N N 0 0.273 1.569 -1.643
37 H17 H H17 N N N 0 4.153 3.294 -1.244
38 H18 H H18 N N N 0 4.427 2.175 0.932



B5J : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C06 C07 C C doub 1.38 N Y
2 C06 C05 C C sing 1.38 N Y
3 C07 C08 C C sing 1.38 N Y
4 C05 C04 C C doub 1.38 N Y
5 C08 C03 C C doub 1.38 N Y
6 C04 C03 C C sing 1.38 N Y
7 C03 P02 C P sing 1.81 N N
8 C14 C13 C C doub 1.38 N Y
9 C14 C09 C C sing 1.38 N Y
10 C16 C17 C C doub 1.38 N Y
11 C16 C15 C C sing 1.38 N Y
12 C17 C18 C C sing 1.38 N Y
13 C13 C12 C C sing 1.38 N Y
14 P02 C15 P C sing 1.81 N N
15 P02 C09 P C sing 1.81 N N
16 P02 C01 P C sing 1.82 N N
17 C15 C20 C C doub 1.38 N Y
18 C18 C19 C C doub 1.38 N Y
19 C09 C10 C C doub 1.38 N Y
20 C20 C19 C C sing 1.38 N Y
21 C12 C11 C C doub 1.38 N Y
22 C10 C11 C C sing 1.38 N Y
23 C10 H1 C H sing 1.08 N N
24 C13 H2 C H sing 1.08 N N
25 C17 H3 C H sing 1.08 N N
26 C20 H4 C H sing 1.08 N N
27 C01 H5 C H sing 1.09 N N
28 C01 H6 C H sing 1.09 N N
29 C01 H7 C H sing 1.09 N N
30 C04 H8 C H sing 1.08 N N
31 C05 H9 C H sing 1.08 N N
32 C06 H10 C H sing 1.08 N N
33 C07 H11 C H sing 1.08 N N
34 C08 H12 C H sing 1.08 N N
35 C11 H13 C H sing 1.08 N N
36 C12 H14 C H sing 1.08 N N
37 C14 H15 C H sing 1.08 N N
38 C16 H16 C H sing 1.08 N N
39 C18 H17 C H sing 1.08 N N
40 C19 H18 C H sing 1.08 N N



B5J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B5J 7ssu Open in New Window Bound ligand 1 1