Chemical Components in the PDB

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C2T : Summary

Code

C2T

One-letter code

X

Molecule name

3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium
OpenEye OEToolkits 1.9.2 ethyl-(3-hydroxy-3-oxopropylamino)-dimethyl-azanium

Formula

C7 H17 N2 O2

Formal charge

1

Molecular weight

161.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCN[N+](C)(C)CC
SMILES CACTVS 3.385 CC[N+](C)(C)NCCC(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC[N+](C)(C)NCCC(=O)O
Canonical SMILES CACTVS 3.385 CC[N+](C)(C)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[N+](C)(C)NCCC(=O)O

IUPAC InChI

InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3/p+1

IUPAC InChI key

VFMQJOHSAQMQEH-UHFFFAOYSA-O
C2T

wwPDB Information

Atom count

28 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-02

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



C2T : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -3.101 -0.025 -0.004
2 N1 N N1 N N N 0 0.577 0.813 -0.027
3 O1 O O1 N N N 0 -4.321 0.536 -0.019
4 C2 C C2 N N N 0 -1.871 0.846 -0.028
5 N2 N N2 N N N 1 1.787 0.006 -0.006
6 O2 O O2 N N N 0 -2.989 -1.227 0.033
7 C3 C C3 N N N 0 -0.621 -0.036 -0.004
8 C4 C C4 N N N 0 1.811 -0.809 1.216
9 C5 C C5 N N N 0 1.81 -0.873 -1.182
10 C6 C C6 N N N 0 2.963 0.887 -0.03
11 C10 C C10 N N N 0 4.236 0.038 -0.007
12 H1 H H1 N N N 0 -5.08 -0.064 -0.003
13 H21C H H21C N N N 0 -1.872 1.451 -0.934
14 H22C H H22C N N N 0 -1.872 1.499 0.845
15 HA H HA N N N 0 0.568 1.472 0.737
16 H31C H H31C N N N 0 -0.621 -0.689 -0.877
17 H32C H H32C N N N 0 -0.621 -0.641 0.902
18 H41C H H41C N N N 0 0.938 -1.462 1.234
19 H42C H H42C N N N 0 2.718 -1.413 1.232
20 H43C H H43C N N N 0 1.793 -0.156 2.089
21 H51C H H51C N N N 0 1.793 -0.269 -2.089
22 H52C H H52C N N N 0 2.717 -1.478 -1.166
23 H53C H H53C N N N 0 0.938 -1.527 -1.164
24 H61C H H61C N N N 0 2.945 1.492 -0.936
25 H62C H H62C N N N 0 2.946 1.54 0.843
26 H101 H H101 N N N 0 5.108 0.692 -0.025
27 H103 H H103 N N N 0 4.253 -0.614 -0.88
28 H102 H H102 N N N 0 4.253 -0.567 0.899



C2T : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.34 N N
2 C1 C2 C C sing 1.51 N N
3 C1 O2 C O doub 1.21 N N
4 N1 N2 N N sing 1.45 N N
5 N1 C3 N C sing 1.47 N N
6 C2 C3 C C sing 1.53 N N
7 N2 C4 N C sing 1.47 N N
8 N2 C5 N C sing 1.47 N N
9 N2 C6 N C sing 1.47 N N
10 C6 C10 C C sing 1.53 N N
11 O1 H1 O H sing 0.97 N N
12 C2 H21C C H sing 1.09 N N
13 C2 H22C C H sing 1.09 N N
14 N1 HA N H sing 1.01 N N
15 C3 H31C C H sing 1.09 N N
16 C3 H32C C H sing 1.09 N N
17 C4 H41C C H sing 1.09 N N
18 C4 H42C C H sing 1.09 N N
19 C4 H43C C H sing 1.09 N N
20 C5 H51C C H sing 1.09 N N
21 C5 H52C C H sing 1.09 N N
22 C5 H53C C H sing 1.09 N N
23 C6 H61C C H sing 1.09 N N
24 C6 H62C C H sing 1.09 N N
25 C10 H101 C H sing 1.09 N N
26 C10 H102 C H sing 1.09 N N
27 C10 H103 C H sing 1.09 N N



C2T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C2T 4bhg Open in New Window Bound ligand 1 1