Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6H1 : Summary

Code

6H1

One-letter code

X

Molecule name

6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
OpenEye OEToolkits 2.0.4 6-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol

Formula

C15 H11 F3 O3

Formal charge

0

Molecular weight

296.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O
SMILES CACTVS 3.385 Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
Canonical SMILES CACTVS 3.385 Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F

IUPAC InChI

InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2

IUPAC InChI key

CZTARKWMYGFNTE-UHFFFAOYSA-N
6H1

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-08

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned



6H1 : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N Y N 0 -0.664 -0.717 1.166
2 C3 C C2 N Y N 0 -1.18 0.519 1.508
3 C4 C C3 N Y N 0 -2.385 0.937 0.974
4 C1 C C4 N N N 0 0.646 -1.175 1.753
5 C5 C C5 N Y N 0 -3.072 0.12 0.097
6 C6 C C6 N Y N 0 -2.556 -1.116 -0.247
7 C8 C C7 N Y N 0 1.778 -0.742 0.858
8 C7 C C8 N Y N 0 -1.352 -1.534 0.289
9 C9 C C9 N Y N 0 2.075 -1.469 -0.284
10 C10 C C10 N Y N 0 3.116 -1.072 -1.109
11 C11 C C11 N Y N 0 3.86 0.053 -0.792
12 C12 C C12 N Y N 0 3.559 0.783 0.355
13 C13 C C13 N Y N 0 2.515 0.385 1.173
14 O14 O O1 N N N 0 4.427 1.834 0.443
15 O15 O O2 N N N 0 4.915 0.646 -1.423
16 C16 C C14 N N N 0 5.517 1.507 -0.438
17 O17 O O3 N N N 0 1.345 -2.574 -0.595
18 C18 C C15 N N N 0 -4.386 0.575 -0.485
19 F19 F F1 N N N 0 -5.194 -0.538 -0.741
20 F20 F F2 N N N 0 -5.031 1.42 0.424
21 F21 F F3 N N N 0 -4.153 1.266 -1.679
22 H1 H H1 N N N 0 -0.643 1.158 2.194
23 H2 H H2 N N N 0 -2.788 1.902 1.242
24 H3 H H3 N N N 0 0.775 -0.734 2.742
25 H4 H H4 N N N 0 0.645 -2.262 1.838
26 H5 H H5 N N N 0 -3.093 -1.754 -0.932
27 H6 H H6 N N N 0 -0.951 -2.501 0.024
28 H7 H H7 N N N 0 3.348 -1.64 -1.998
29 H8 H H8 N N N 0 2.279 0.953 2.061
30 H9 H H9 N N N 0 5.914 2.407 -0.908
31 H10 H H10 N N N 0 0.574 -2.392 -1.15
32 H11 H H11 N N N 0 6.302 0.978 0.103



6H1 : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F20 C18 F C sing 1.4 N N
2 C4 C3 C C doub 1.38 N Y
3 C4 C5 C C sing 1.38 N Y
4 C18 C5 C C sing 1.51 N N
5 C18 F21 C F sing 1.4 N N
6 C18 F19 C F sing 1.4 N N
7 C3 C2 C C sing 1.38 N Y
8 C5 C6 C C doub 1.38 N Y
9 C2 C7 C C doub 1.38 N Y
10 C2 C1 C C sing 1.51 N N
11 C6 C7 C C sing 1.38 N Y
12 C1 C8 C C sing 1.51 N N
13 O17 C9 O C sing 1.36 N N
14 C8 C9 C C doub 1.39 N Y
15 C8 C13 C C sing 1.38 N Y
16 C9 C10 C C sing 1.39 N Y
17 C13 C12 C C doub 1.38 N Y
18 C10 C11 C C doub 1.39 N Y
19 C12 C11 C C sing 1.39 N Y
20 C12 O14 C O sing 1.37 N N
21 C11 O15 C O sing 1.36 N N
22 O14 C16 O C sing 1.44 N N
23 O15 C16 O C sing 1.44 N N
24 C3 H1 C H sing 1.08 N N
25 C4 H2 C H sing 1.08 N N
26 C1 H3 C H sing 1.09 N N
27 C1 H4 C H sing 1.09 N N
28 C6 H5 C H sing 1.08 N N
29 C7 H6 C H sing 1.08 N N
30 C10 H7 C H sing 1.08 N N
31 C13 H8 C H sing 1.08 N N
32 C16 H9 C H sing 1.09 N N
33 O17 H10 O H sing 0.97 N N
34 C16 H11 C H sing 1.09 N N



6H1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6H1 5j7p Open in New Window Bound ligand 3 1