Chemical Components in the PDB

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DLT : Summary

Code

DLT

One-letter code

X

Molecule name

3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium
OpenEye OEToolkits 1.9.2 2-fluoranylethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium

Formula

C8 H17 F N O2

Formal charge

1

Molecular weight

178.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC[N+](C)(C)CCF
SMILES CACTVS 3.385 C[N+](C)(CCF)CCCC(O)=O
SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(CCCC(=O)O)CCF
Canonical SMILES CACTVS 3.385 C[N+](C)(CCF)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(CCCC(=O)O)CCF

IUPAC InChI

InChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1

IUPAC InChI key

QDYMCFLCMGVGMD-UHFFFAOYSA-O
DLT

wwPDB Information

Atom count

29 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-27

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



DLT : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAF C CAF N N N 0 -2.492 -0.678 0.0
2 CAE C CAE N N N 0 -3.705 0.254 0.0
3 CAA C CAA N N N 0 -1.226 0.969 -1.199
4 CAH C CAH N N N 0 -1.226 0.969 1.199
5 CAJ C CAJ N N N 0 -0.095 -0.774 0.0
6 CAK C CAK N N N 0 1.188 0.058 0.0
7 CAL C CAL N N N 0 2.401 -0.874 0.0
8 CAM C CAM N N N 0 3.665 -0.054 0.0
9 N3 N N3 N N N 1 -1.26 0.121 0.0
10 OAC O OAC N N N 0 4.861 -0.664 0.0
11 F26 F F26 N N N 0 -4.879 -0.507 0.0
12 OAB O OAB N N N 0 3.603 1.153 0.0
13 HAF1 H HAF1 N N N 0 -2.517 -1.307 0.89
14 HAF2 H HAF2 N N N 0 -2.517 -1.307 -0.89
15 HAE1 H HAE1 N N N 0 -3.68 0.883 0.89
16 HAE2 H HAE2 N N N 0 -3.68 0.883 -0.89
17 HAA1 H HAA1 N N N 0 -2.09 1.633 -1.199
18 HAA2 H HAA2 N N N 0 -0.312 1.562 -1.199
19 HAA3 H HAA3 N N N 0 -1.251 0.34 -2.089
20 HAH1 H HAH1 N N N 0 -1.251 0.34 2.089
21 HAH2 H HAH2 N N N 0 -0.312 1.562 1.199
22 HAH3 H HAH3 N N N 0 -2.09 1.633 1.199
23 HAJ1 H HAJ1 N N N 0 -0.12 -1.403 -0.89
24 HAJ2 H HAJ2 N N N 0 -0.12 -1.403 0.89
25 HAK1 H HAK1 N N N 0 1.213 0.687 -0.89
26 HAK2 H HAK2 N N N 0 1.213 0.687 0.89
27 HAL1 H HAL1 N N N 0 2.376 -1.503 0.89
28 HAL2 H HAL2 N N N 0 2.376 -1.503 -0.89
29 HAC H HAC N N N 0 5.644 -0.096 0.0



DLT : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAF CAE C C sing 1.53 N N
2 CAF N3 C N sing 1.47 N N
3 CAE F26 C F sing 1.4 N N
4 CAA N3 C N sing 1.47 N N
5 CAH N3 C N sing 1.47 N N
6 CAJ CAK C C sing 1.53 N N
7 CAJ N3 C N sing 1.47 N N
8 CAK CAL C C sing 1.53 N N
9 CAL CAM C C sing 1.51 N N
10 CAM OAB C O doub 1.21 N N
11 CAM OAC C O sing 1.34 N N
12 CAF HAF1 C H sing 1.09 N N
13 CAF HAF2 C H sing 1.09 N N
14 CAE HAE1 C H sing 1.09 N N
15 CAE HAE2 C H sing 1.09 N N
16 CAA HAA1 C H sing 1.09 N N
17 CAA HAA2 C H sing 1.09 N N
18 CAA HAA3 C H sing 1.09 N N
19 CAH HAH1 C H sing 1.09 N N
20 CAH HAH2 C H sing 1.09 N N
21 CAH HAH3 C H sing 1.09 N N
22 CAJ HAJ1 C H sing 1.09 N N
23 CAJ HAJ2 C H sing 1.09 N N
24 CAK HAK1 C H sing 1.09 N N
25 CAK HAK2 C H sing 1.09 N N
26 CAL HAL1 C H sing 1.09 N N
27 CAL HAL2 C H sing 1.09 N N
28 OAC HAC O H sing 0.97 N N



DLT : Used in PDB Entries

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