Chemical Components in the PDB

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C6W : Summary

Code

C6W

One-letter code

X

Molecule name

3-Cyclohexyl-1-Propylphosphocholine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenylpropyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits 1.9.2 3-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate

Formula

C14 H24 N O4 P

Formal charge

0

Molecular weight

301.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]P(=O)(OCC[N+](C)(C)C)OCCCc1ccccc1
SMILES CACTVS 3.385 C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1
SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1
Canonical SMILES CACTVS 3.385 C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1

IUPAC InChI

InChI=1S/C14H24NO4P/c1-15(2,3)11-13-19-20(16,17)18-12-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3

IUPAC InChI key

NFUBQNQOSNBRKK-UHFFFAOYSA-N
C6W

wwPDB Information

Atom count

44 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



C6W : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 -5.102 1.25 -1.333
2 C3 C C3 N N N 0 -3.343 2.065 0.08
3 C1 C C1 N N N 0 -5.618 2.688 0.516
4 C4 C C4 N N N 0 -4.894 0.436 0.914
5 C5 C C5 N N N 0 -4.07 -0.726 0.355
6 C10 C C10 N Y N 0 5.424 -0.144 1.013
7 CAI C CAI N Y N 0 5.14 0.894 -1.126
8 C13 C C13 N Y N 0 6.192 1.747 -0.852
9 C6 C C6 N N N 0 1.135 -1.293 -0.315
10 C7 C C7 N N N 0 2.3 -0.349 -0.012
11 C9 C C9 N Y N 0 4.755 -0.052 -0.194
12 O3 O O3 N N N -1 -1.547 -2.705 0.834
13 P P P N N N 0 -1.518 -1.421 -0.024
14 O4 O O4 N N N 0 -1.749 -1.788 -1.508
15 O1 O O1 N N N 0 -2.678 -0.42 0.468
16 N N N N N N 1 -4.739 1.609 0.044
17 O2 O O2 N N N 0 -0.086 -0.703 0.134
18 C8 C C8 N N N 0 3.608 -0.982 -0.492
19 C12 C C12 N Y N 0 6.86 1.655 0.355
20 C11 C C11 N Y N 0 6.477 0.709 1.287
21 H11C H H11C N N N 0 -6.654 2.35 0.489
22 H12C H H12C N N N 0 -5.35 2.955 1.538
23 H13C H H13C N N N 0 -5.504 3.559 -0.129
24 H21C H H21C N N N 0 -4.449 0.449 -1.683
25 H22C H H22C N N N 0 -6.137 0.912 -1.36
26 H23C H H23C N N N 0 -4.987 2.121 -1.978
27 H31C H H31C N N N 0 -3.263 3.032 -0.417
28 H32C H H32C N N N 0 -3.019 2.161 1.117
29 H33C H H33C N N N 0 -2.711 1.34 -0.432
30 H41C H H41C N N N 0 -5.945 0.149 0.954
31 H42C H H42C N N N 0 -4.545 0.678 1.918
32 H51C H H51C N N N 0 -4.289 -1.632 0.919
33 H52C H H52C N N N 0 -4.324 -0.88 -0.694
34 H10 H H10 N N N 0 5.121 -0.879 1.743
35 H11 H H11 N N N 0 6.998 0.637 2.23
36 H12 H H12 N N N 0 7.682 2.322 0.569
37 H61C H H61C N N N 0 1.081 -1.469 -1.389
38 H62C H H62C N N N 0 1.292 -2.241 0.201
39 H71C H H71C N N N 0 2.144 0.598 -0.527
40 H72C H H72C N N N 0 2.355 -0.173 1.063
41 H81C H H81C N N N 0 3.764 -1.929 0.023
42 H82C H H82C N N N 0 3.553 -1.158 -1.567
43 HAI H HAI N N N 0 4.618 0.965 -2.069
44 H13 H H13 N N N 0 6.492 2.486 -1.58



C6W : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N C N sing 1.47 N N
2 C2 N C N sing 1.47 N N
3 C3 N C N sing 1.47 N N
4 C4 C5 C C sing 1.53 N N
5 C4 N C N sing 1.47 N N
6 C5 O1 C O sing 1.43 N N
7 C10 C11 C C doub 1.38 N Y
8 C10 C9 C C sing 1.38 N Y
9 C11 C12 C C sing 1.38 N Y
10 C6 C7 C C sing 1.53 N N
11 C6 O2 C O sing 1.43 N N
12 C7 C8 C C sing 1.53 N N
13 C9 C8 C C sing 1.51 N N
14 C9 CAI C C doub 1.38 N Y
15 O3 P O P sing 1.54 N N
16 P O4 P O doub 1.55 N N
17 P O1 P O sing 1.61 N N
18 P O2 P O sing 1.61 N N
19 C12 C13 C C doub 1.38 N Y
20 C13 CAI C C sing 1.38 N Y
21 C1 H11C C H sing 1.09 N N
22 C1 H12C C H sing 1.09 N N
23 C1 H13C C H sing 1.09 N N
24 C2 H21C C H sing 1.09 N N
25 C2 H22C C H sing 1.09 N N
26 C2 H23C C H sing 1.09 N N
27 C3 H31C C H sing 1.09 N N
28 C3 H32C C H sing 1.09 N N
29 C3 H33C C H sing 1.09 N N
30 C4 H41C C H sing 1.09 N N
31 C4 H42C C H sing 1.09 N N
32 C5 H51C C H sing 1.09 N N
33 C5 H52C C H sing 1.09 N N
34 C10 H10 C H sing 1.08 N N
35 C11 H11 C H sing 1.08 N N
36 C12 H12 C H sing 1.08 N N
37 C6 H61C C H sing 1.09 N N
38 C6 H62C C H sing 1.09 N N
39 C7 H71C C H sing 1.09 N N
40 C7 H72C C H sing 1.09 N N
41 C8 H81C C H sing 1.09 N N
42 C8 H82C C H sing 1.09 N N
43 CAI HAI C H sing 1.08 N N
44 C13 H13 C H sing 1.08 N N



C6W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C6W 2yp6 Open in New Window Bound ligand 4 1