Chemical Components in the PDB

pdbe.org/chem
spacer

BCH : Summary

Code

BCH

One-letter code

X

Molecule name

2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM

Synonyms

BUTYRYLTHIOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(butanoylsulfanyl)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-butanoylsulfanylethyl-trimethyl-azanium

Formula

C9 H20 N O S

Formal charge

1

Molecular weight

190.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCC[N+](C)(C)C)CCC
SMILES CACTVS 3.341 CCCC(=O)SCC[N+](C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)SCC[N+](C)(C)C
Canonical SMILES CACTVS 3.341 CCCC(=O)SCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)SCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

IUPAC InChI key

AWBGQVBMGBZGLS-UHFFFAOYSA-N
BCH

wwPDB Information

Atom count

32 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



BCH : 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 C21 C C21 N N N 0 5.66 0.168 0.0
2 C20 C C20 N N N 0 4.217 0.675 0.0
3 C19 C C19 N N N 0 3.257 -0.517 0.0
4 C18 C C18 N N N 0 1.836 -0.017 0.0
5 O12 O O12 N N N 0 1.612 1.175 0.0
6 S17 S S17 N N N 0 0.537 -1.132 0.0
7 C16 C C16 N N N 0 -0.863 0.016 0.0
8 C15 C C15 N N N 0 -2.172 -0.775 0.0
9 N14 N N14 N N N 1 -3.308 0.156 0.0
10 C13 C C13 N N N 0 -3.247 1.002 -1.199
11 C22 C C22 N N N 0 -4.565 -0.604 0.0
12 C11 C C11 N N N 0 -3.247 1.002 1.199
13 H211 H 1H21 N N N 0 6.344 1.017 0.0
14 H212 H 2H21 N N N 0 5.833 -0.438 0.89
15 H213 H 3H21 N N N 0 5.833 -0.438 -0.89
16 H201 H 1H20 N N N 0 4.045 1.28 0.89
17 H202 H 2H20 N N N 0 4.045 1.28 -0.89
18 H191 H 1H19 N N N 0 3.43 -1.122 -0.89
19 H192 H 2H19 N N N 0 3.43 -1.122 0.89
20 H161 H 1H16 N N N 0 -0.818 0.644 0.89
21 H162 H 2H16 N N N 0 -0.818 0.644 -0.89
22 H151 H 1H15 N N N 0 -2.217 -1.403 -0.89
23 H152 H 2H15 N N N 0 -2.217 -1.403 0.89
24 H131 H 1H13 N N N 0 -3.292 0.375 -2.089
25 H132 H 2H13 N N N 0 -4.09 1.694 -1.199
26 H133 H 3H13 N N N 0 -2.314 1.566 -1.199
27 H221 H 1H22 N N N 0 -4.61 -1.231 0.89
28 H222 H 2H22 N N N 0 -5.407 0.088 0.0
29 H223 H 3H22 N N N 0 -4.61 -1.231 -0.89
30 H111 H 1H11 N N N 0 -2.314 1.566 1.199
31 H112 H 2H11 N N N 0 -4.09 1.694 1.199
32 H113 H 3H11 N N N 0 -3.292 0.375 2.089



BCH : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C20 C C sing 1.53 N N
2 C21 H211 C H sing 1.09 N N
3 C21 H212 C H sing 1.09 N N
4 C21 H213 C H sing 1.09 N N
5 C20 C19 C C sing 1.53 N N
6 C20 H201 C H sing 1.09 N N
7 C20 H202 C H sing 1.09 N N
8 C19 C18 C C sing 1.51 N N
9 C19 H191 C H sing 1.09 N N
10 C19 H192 C H sing 1.09 N N
11 C18 O12 C O doub 1.21 N N
12 C18 S17 C S sing 1.71 N N
13 S17 C16 S C sing 1.81 N N
14 C16 C15 C C sing 1.53 N N
15 C16 H161 C H sing 1.09 N N
16 C16 H162 C H sing 1.09 N N
17 C15 N14 C N sing 1.47 N N
18 C15 H151 C H sing 1.09 N N
19 C15 H152 C H sing 1.09 N N
20 N14 C13 N C sing 1.47 N N
21 N14 C22 N C sing 1.47 N N
22 N14 C11 N C sing 1.47 N N
23 C13 H131 C H sing 1.09 N N
24 C13 H132 C H sing 1.09 N N
25 C13 H133 C H sing 1.09 N N
26 C22 H221 C H sing 1.09 N N
27 C22 H222 C H sing 1.09 N N
28 C22 H223 C H sing 1.09 N N
29 C11 H111 C H sing 1.09 N N
30 C11 H112 C H sing 1.09 N N
31 C11 H113 C H sing 1.09 N N



BCH : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
BCH 1p0p Open in New Window Bound ligand 1 1
BCH 2ha7 Open in New Window Bound ligand 2 1