Chemical Components in the PDB

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PC : Summary

Code

PC

One-letter code

X

Molecule name

PHOSPHOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N,N-trimethyl-2-(phosphonooxy)ethanaminium
OpenEye OEToolkits 1.5.0 trimethyl-(2-phosphonooxyethyl)azanium

Formula

C5 H15 N O4 P

Formal charge

1

Molecular weight

184.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)CCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCOP(=O)(O)O
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCOP(=O)(O)O

IUPAC InChI

InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

IUPAC InChI key

YHHSONZFOIEMCP-UHFFFAOYSA-O
PC

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PC : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 P1 P P1 N N N 0 1.904 0.025 0.019
2 O1 O O1 N N N 0 2.503 -1.302 0.281
3 O3 O O3 N N N 0 1.872 0.296 -1.567
4 O4 O O4 N N N 0 2.786 1.164 0.74
5 O2 O O2 N N N 0 0.403 0.062 0.601
6 C1 C C1 N N N 0 -0.293 -1.039 0.014
7 C2 C C2 N N N 0 -1.734 -1.063 0.528
8 N1 N N1 N N N 1 -2.459 0.105 0.009
9 C3 C C3 N N N 0 -2.365 0.127 -1.457
10 C4 C C4 N N N 0 -1.865 1.332 0.556
11 C5 C C5 N N N 0 -3.87 0.023 0.408
12 HO3 H HO3 N N N 0 1.475 1.169 -1.694
13 HO4 H HO4 N N N 0 3.676 1.108 0.364
14 H11 H 1H1 N N N 0 0.204 -1.971 0.285
15 H12 H 2H1 N N N 0 -0.296 -0.931 -1.07
16 H21 H 1H2 N N N 0 -1.732 -1.034 1.618
17 H22 H 2H2 N N N 0 -2.226 -1.975 0.19
18 H31 H 1H3 N N N 0 -1.317 0.188 -1.753
19 H32 H 2H3 N N N 0 -2.805 -0.783 -1.863
20 H33 H 3H3 N N N 0 -2.902 0.994 -1.842
21 H41 H 1H4 N N N 0 -2.504 2.182 0.318
22 H42 H 2H4 N N N 0 -1.773 1.239 1.638
23 H43 H 3H4 N N N 0 -0.879 1.485 0.119
24 H51 H 1H5 N N N 0 -4.31 -0.888 0.001
25 H52 H 2H5 N N N 0 -3.94 0.006 1.495
26 H53 H 3H5 N N N 0 -4.407 0.89 0.022



PC : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 P1 O1 P O doub 1.48 N N
2 P1 O3 P O sing 1.61 N N
3 P1 O4 P O sing 1.61 N N
4 P1 O2 P O sing 1.61 N N
5 O3 HO3 O H sing 0.97 N N
6 O4 HO4 O H sing 0.97 N N
7 O2 C1 O C sing 1.43 N N
8 C1 C2 C C sing 1.53 N N
9 C1 H11 C H sing 1.09 N N
10 C1 H12 C H sing 1.09 N N
11 C2 N1 C N sing 1.47 N N
12 C2 H21 C H sing 1.09 N N
13 C2 H22 C H sing 1.09 N N
14 N1 C3 N C sing 1.47 N N
15 N1 C4 N C sing 1.47 N N
16 N1 C5 N C sing 1.47 N N
17 C3 H31 C H sing 1.09 N N
18 C3 H32 C H sing 1.09 N N
19 C3 H33 C H sing 1.09 N N
20 C4 H41 C H sing 1.09 N N
21 C4 H42 C H sing 1.09 N N
22 C4 H43 C H sing 1.09 N N
23 C5 H51 C H sing 1.09 N N
24 C5 H52 C H sing 1.09 N N
25 C5 H53 C H sing 1.09 N N



PC : Used in PDB Entries

Total Number of PDB Entries: 46
Ligand Code PDB Entry ID Type Total Distinct
PC 1b09 Open in New Window Bound ligand 5 1
PC 1h8p Open in New Window Bound ligand 4 1
PC 1o72 Open in New Window Bound ligand 2 1
PC 1wra Open in New Window Bound ligand 2 1
PC 2bib Open in New Window Bound ligand 1 1
PC 2ckq Open in New Window Bound ligand 2 1
PC 2mcp Open in New Window Bound ligand 1 1
PC 2x6a Open in New Window Bound ligand 1 1
PC 2x6b Open in New Window Bound ligand 1 1
PC 2x6c Open in New Window Bound ligand 1 1
PC 3hia Open in New Window Bound ligand 7 1
PC 3lkf Open in New Window Bound ligand 1 1
PC 3uj9 Open in New Window Bound ligand 1 1
PC 3ujc Open in New Window Bound ligand 1 1
PC 3ujd Open in New Window Bound ligand 1 1
PC 3usg Open in New Window Bound ligand 1 1
PC 3usl Open in New Window Bound ligand 1 1
PC 3usm Open in New Window Bound ligand 1 1
PC 3zx7 Open in New Window Bound ligand 4 1
PC 4bbj Open in New Window Bound ligand 1 1
PC 4bes Open in New Window Bound ligand 1 1
PC 4clv Open in New Window Bound ligand 2 1
PC 4f8n Open in New Window Bound ligand 1 1
PC 4nyt Open in New Window Bound ligand 1 1
PC 4r6w Open in New Window Bound ligand 2 1
PC 4tsl Open in New Window Bound ligand 4 1
PC 4tsn Open in New Window Bound ligand 8 1
PC 4tsp Open in New Window Bound ligand 1 1
PC 4tsq Open in New Window Bound ligand 8 1
PC 4zcr Open in New Window Bound ligand 1 1
PC 5a50 Open in New Window Bound ligand 2 1
PC 5egh Open in New Window Bound ligand 2 1
PC 5ezm Open in New Window Bound ligand 1 1
PC 5fc5 Open in New Window Bound ligand 1 1
PC 5ffr Open in New Window Bound ligand 1 1
PC 5i85 Open in New Window Bound ligand 1 1
PC 5kas Open in New Window Bound ligand 1 1
PC 5tcd Open in New Window Bound ligand 1 1
PC 5wp4 Open in New Window Bound ligand 2 1
PC 6c74 Open in New Window Bound ligand 1 1
PC 6snc Open in New Window Bound ligand 2 1
PC 6snd Open in New Window Bound ligand 1 1
PC 6sne Open in New Window Bound ligand 10 1
PC 7pkd Open in New Window Bound ligand 10 1
PC 7pke Open in New Window Bound ligand 5 1
PC 7pkh Open in New Window Bound ligand 10 1