Chemical Components in the PDB

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30X : Summary

Code

30X

One-letter code

X

Molecule name

N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-cyano-3-(trifluoromethyl)phenyl]-(2,2,2-trifluoroethyl)amino]-N,N-dimethyl-propanamide

Formula

C15 H15 F6 N3 O

Formal charge

0

Molecular weight

367.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
SMILES CACTVS 3.341 C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N
Canonical SMILES CACTVS 3.341 C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N

IUPAC InChI

InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1

IUPAC InChI key

BEFAEFLFXOZVJY-VIFPVBQESA-N
30X

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



30X : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 0.025 -1.638 0.256
2 C13 C C13 N N N 0 -3.558 -2.249 -0.492
3 C15 C C15 N Y N 0 -2.36 -0.212 0.163
4 C16 C C16 N Y N 0 -1.191 0.431 0.499
5 C17 C C17 N N N 0 -3.655 0.556 0.111
6 C24 C C24 N N N 0 4.519 -1.993 -1.667
7 C25 C C25 N N N 0 5.036 -1.421 0.751
8 C1 C C1 N N N 0 2.17 -1.491 2.145
9 C2 C C2 S N N 0 2.415 -0.398 1.103
10 N3 N N3 N N N 0 1.184 0.372 0.904
11 C4 C C4 N N N 0 1.194 1.827 1.076
12 C5 C C5 N N N 0 1.404 2.499 -0.282
13 F6 F F6 N N N 0 1.437 3.888 -0.115
14 F7 F F7 N N N 0 2.614 2.066 -0.835
15 F8 F F8 N N N 0 0.351 2.158 -1.139
16 C9 C C9 N Y N 0 0.005 -0.279 0.553
17 C11 C C11 N Y N 0 -1.139 -2.286 -0.092
18 C12 C C12 N Y N 0 -2.343 -1.577 -0.142
19 N14 N N14 N N N 0 -4.522 -2.783 -0.769
20 F18 F F18 N N N 0 -4.183 0.493 -1.183
21 F19 F F19 N N N 0 -4.566 -0.002 1.014
22 F20 F F20 N N N 0 -3.419 1.892 0.453
23 C21 C C21 N N N 0 2.827 -1.031 -0.201
24 O22 O O22 N N N 0 2.022 -1.146 -1.101
25 N23 N N23 N N N 0 4.091 -1.469 -0.368
26 H10 H H10 N N N 0 0.955 -2.186 0.294
27 H16 H H16 N N N 0 -1.202 1.487 0.726
28 H24 H H24 N N N 0 4.336 -3.067 -1.704
29 H24A H H24A N N N 0 3.957 -1.501 -2.46
30 H24B H H24B N N N 0 5.584 -1.801 -1.803
31 H25 H H25 N N N 0 5.606 -0.492 0.706
32 H25A H H25A N N N 0 4.488 -1.465 1.692
33 H25B H H25B N N N 0 5.718 -2.269 0.687
34 H1 H H1 N N N 0 1.29 -2.069 1.866
35 H1A H H1A N N N 0 3.038 -2.149 2.192
36 H1B H H1B N N N 0 2.009 -1.032 3.121
37 H2 H H2 N N N 0 3.206 0.266 1.451
38 H4 H H4 N N N 0 0.243 2.149 1.498
39 H4A H H4A N N N 0 2.005 2.108 1.749
40 H11 H H11 N N N 0 -1.123 -3.34 -0.327



30X : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C doub 1.39 N Y
2 C10 C11 C C sing 1.38 N Y
3 C10 H10 C H sing 1.08 N N
4 C12 C13 C C sing 1.43 N N
5 C13 N14 C N trip 1.14 N N
6 C16 C15 C C doub 1.38 N Y
7 C15 C17 C C sing 1.51 N N
8 C15 C12 C C sing 1.4 N Y
9 C9 C16 C C sing 1.39 N Y
10 C16 H16 C H sing 1.08 N N
11 F18 C17 F C sing 1.4 N N
12 C17 F20 C F sing 1.4 N N
13 C17 F19 C F sing 1.4 N N
14 C24 N23 C N sing 1.46 N N
15 C24 H24 C H sing 1.09 N N
16 C24 H24A C H sing 1.09 N N
17 C24 H24B C H sing 1.09 N N
18 N23 C25 N C sing 1.47 N N
19 C25 H25 C H sing 1.09 N N
20 C25 H25A C H sing 1.09 N N
21 C25 H25B C H sing 1.09 N N
22 C2 C1 C C sing 1.53 N N
23 C1 H1 C H sing 1.09 N N
24 C1 H1A C H sing 1.09 N N
25 C1 H1B C H sing 1.09 N N
26 C21 C2 C C sing 1.51 N N
27 N3 C2 N C sing 1.47 N N
28 C2 H2 C H sing 1.09 N N
29 C4 N3 C N sing 1.47 N N
30 N3 C9 N C sing 1.39 N N
31 C5 C4 C C sing 1.53 N N
32 C4 H4 C H sing 1.09 N N
33 C4 H4A C H sing 1.09 N N
34 F6 C5 F C sing 1.4 N N
35 F7 C5 F C sing 1.4 N N
36 C5 F8 C F sing 1.4 N N
37 C11 C12 C C doub 1.4 N Y
38 C11 H11 C H sing 1.08 N N
39 N23 C21 N C sing 1.35 N N
40 O22 C21 O C doub 1.21 N N



30X : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
30X 3g8o Open in New Window Bound ligand 2 1