Chemical Components in the PDB

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BET : Summary

Code

BET

One-letter code

X

Molecule name

TRIMETHYL GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 carboxy-N,N,N-trimethylmethanaminium
OpenEye OEToolkits 1.5.0 carboxymethyl-trimethyl-azanium

Formula

C5 H12 N O2

Formal charge

1

Molecular weight

118.154 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

IUPAC InChI key

KWIUHFFTVRNATP-UHFFFAOYSA-O
BET

wwPDB Information

Atom count

20 (8 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



BET : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 1 -1.076 -0.083 0.0010
2 CA C CA N N N 0 0.112 -0.94 -0.113
3 C C C N N N 0 1.354 -0.091 -0.03
4 O1 O O1 N N N 0 1.261 1.114 0.0040
5 O2 O O2 N N N 0 2.563 -0.672 0.0060
6 C1 C C1 N N N 0 -1.112 0.857 -1.127
7 C2 C C2 N N N 0 -1.019 0.668 1.262
8 C3 C C3 N N N 0 -2.285 -0.917 -0.018
9 HA1 H 1HA N N N 0 0.114 -1.667 0.699
10 HA2 H 2HA N N N 0 0.092 -1.463 -1.069
11 HO2 H HO2 N N N 0 3.36 -0.127 0.059
12 H11 H 1H1 N N N 0 -0.29 1.566 -1.035
13 H12 H 2H1 N N N 0 -1.013 0.306 -2.062
14 H13 H 3H1 N N N 0 -2.059 1.396 -1.121
15 H21 H 1H2 N N N 0 -1.962 1.193 1.415
16 H22 H 2H2 N N N 0 -0.851 -0.023 2.089
17 H23 H 3H2 N N N 0 -0.204 1.389 1.219
18 H31 H 1H3 N N N 0 -2.328 -1.475 -0.954
19 H32 H 2H3 N N N 0 -2.259 -1.615 0.819
20 H33 H 3H3 N N N 0 -3.167 -0.282 0.066



BET : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N C1 N C sing 1.47 N N
3 N C2 N C sing 1.47 N N
4 N C3 N C sing 1.47 N N
5 CA C C C sing 1.51 N N
6 CA HA1 C H sing 1.09 N N
7 CA HA2 C H sing 1.09 N N
8 C O1 C O doub 1.21 N N
9 C O2 C O sing 1.34 N N
10 O2 HO2 O H sing 0.97 N N
11 C1 H11 C H sing 1.09 N N
12 C1 H12 C H sing 1.09 N N
13 C1 H13 C H sing 1.09 N N
14 C2 H21 C H sing 1.09 N N
15 C2 H22 C H sing 1.09 N N
16 C2 H23 C H sing 1.09 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



BET : Used in PDB Entries

Total Number of PDB Entries: 28
Ligand Code PDB Entry ID Type Total Distinct
BET 1r9l Open in New Window Bound ligand 1 1
BET 1rcc Open in New Window Bound ligand 1 1
BET 1rcd Open in New Window Bound ligand 1 1
BET 1rce Open in New Window Bound ligand 1 1
BET 1rcg Open in New Window Bound ligand 1 1
BET 1rci Open in New Window Bound ligand 1 1
BET 1sw2 Open in New Window Bound ligand 1 1
BET 1wwj Open in New Window Bound ligand 5 1
BET 2b4l Open in New Window Bound ligand 1 1
BET 2wit Open in New Window Bound ligand 3 1
BET 3dsb Open in New Window Bound ligand 2 1
BET 3l6h Open in New Window Bound ligand 1 1
BET 3mam Open in New Window Bound ligand 1 1
BET 3ppp Open in New Window Bound ligand 2 1
BET 3t27 Open in New Window Bound ligand 4 1
BET 3t2j Open in New Window Bound ligand 6 1
BET 3tmg Open in New Window Bound ligand 4 1
BET 4ain Open in New Window Bound ligand 2 1
BET 4h5w Open in New Window Bound ligand 2 1
BET 4mjw Open in New Window Bound ligand 2 1
BET 5c2v Open in New Window Bound ligand 7 1
BET 5c2w Open in New Window Bound ligand 7 1
BET 5h02 Open in New Window Bound ligand 2 1
BET 5hij Open in New Window Bound ligand 1 1
BET 6eyg Open in New Window Bound ligand 1 1
BET 6rve Open in New Window Bound ligand 1 1
BET 7ahd Open in New Window Bound ligand 1 1
BET 7ahh Open in New Window Bound ligand 1 1