Chemical Components in the PDB

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ZVE : Summary

Code

ZVE

One-letter code

X

Molecule name

(3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
OpenEye OEToolkits 2.0.7 (3~{R})-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine

Formula

C10 H14 F3 N3

Formal charge

0

Molecular weight

233.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(nc1C1CNCCC1)C(F)(F)F
SMILES CACTVS 3.385 Cn1cc(nc1[CH]2CCCNC2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1C2CCCNC2)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F

IUPAC InChI

InChI=1S/C10H14F3N3/c1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7/h6-7,14H,2-5H2,1H3/t7-/m1/s1

IUPAC InChI key

ZPUMPEAGLZCEBQ-SSDOTTSWSA-N
ZVE

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-05

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned



ZVE : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 0.216 1.777 -0.013
2 N3 N N2 N N N 0 -3.839 -0.53 -1.199
3 C4 C C1 N N N 0 2.948 -0.641 0.002
4 C5 C C2 N Y N 0 -0.447 0.601 0.006
5 C6 C C3 R N N 0 -1.945 0.438 0.016
6 C7 C C4 N N N 0 -2.368 -0.322 1.277
7 C8 C C5 N N N 0 -3.884 -0.535 1.25
8 C10 C C6 N N N 0 -2.382 -0.353 -1.219
9 C1 C C7 N N N 0 -0.383 3.113 -0.021
10 C2 C C8 N Y N 0 1.554 1.487 -0.017
11 C3 C C9 N Y N 0 1.662 0.144 -0.001
12 F1 F F1 N N N 0 3.353 -0.867 1.322
13 F2 F F2 N N N 0 2.747 -1.867 -0.64
14 F3 F F3 N N N 0 3.938 0.083 -0.672
15 N2 N N3 N Y N 0 0.424 -0.371 0.013
16 C9 C C10 N N N 0 -4.264 -1.297 -0.021
17 H1 H H1 N N N 0 -4.163 -0.965 -2.05
18 H3 H H3 N N N 0 -2.418 1.419 0.006
19 H4 H H4 N N N 0 -1.865 -1.288 1.307
20 H5 H H5 N N N 0 -2.097 0.258 2.159
21 H6 H H6 N N N 0 -4.186 -1.113 2.124
22 H7 H H7 N N N 0 -4.388 0.431 1.26
23 H8 H H8 N N N 0 -1.897 -1.329 -1.216
24 H9 H H9 N N N 0 -2.095 0.192 -2.119
25 H10 H H10 N N N 0 -0.522 3.455 1.005
26 H11 H H11 N N N 0 0.275 3.803 -0.549
27 H12 H H12 N N N 0 -1.349 3.075 -0.525
28 H13 H H13 N N N 0 2.367 2.197 -0.031
29 H14 H H14 N N N 0 -5.345 -1.439 -0.051
30 H15 H H15 N N N 0 -3.771 -2.269 -0.024



ZVE : 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 C8 C9 C C sing 1.53 N N
2 C8 C7 C C sing 1.53 N N
3 C9 N3 C N sing 1.47 N N
4 C7 C6 C C sing 1.53 N N
5 C1 N1 C N sing 1.46 N N
6 N3 C10 N C sing 1.47 N N
7 C10 C6 C C sing 1.53 N N
8 C6 C5 C C sing 1.51 N N
9 N1 C5 N C sing 1.35 N Y
10 N1 C2 N C sing 1.37 N Y
11 C5 N2 C N doub 1.31 N Y
12 C2 C3 C C doub 1.35 N Y
13 N2 C3 N C sing 1.34 N Y
14 C3 C4 C C sing 1.51 N N
15 C4 F1 C F sing 1.4 N N
16 C4 F3 C F sing 1.4 N N
17 C4 F2 C F sing 1.4 N N
18 N3 H1 N H sing 1.01 N N
19 C6 H3 C H sing 1.09 N N
20 C7 H4 C H sing 1.09 N N
21 C7 H5 C H sing 1.09 N N
22 C8 H6 C H sing 1.09 N N
23 C8 H7 C H sing 1.09 N N
24 C10 H8 C H sing 1.09 N N
25 C10 H9 C H sing 1.09 N N
26 C1 H10 C H sing 1.09 N N
27 C1 H11 C H sing 1.09 N N
28 C1 H12 C H sing 1.09 N N
29 C2 H13 C H sing 1.08 N N
30 C9 H14 C H sing 1.09 N N
31 C9 H15 C H sing 1.09 N N



ZVE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZVE 7ga0 Open in New Window Bound ligand 1 1