|
0XV : Summary
Code
|
0XV
|
One-letter code
|
X
|
Molecule name
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(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
|
Systematic names
|
|
Formula
|
C18 H16 O3
|
Formal charge
|
0
|
Molecular weight
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280.318 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C |
SMILES
|
CACTVS |
3.370 |
Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C |
Canonical SMILES
|
CACTVS |
3.370 |
Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C |
|
IUPAC InChI | InChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3 |
IUPAC InChI key | CIXADHNQIHMLIL-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
37 (21 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
|
HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
2012-09-05
|
Last modified at
|
2012-11-09
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Status
|
Released
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Obsoleted
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Not Assigned
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|
|
0XV : Atoms of Molecule
Total Number of Atoms: 37
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAV |
C |
CAV |
N |
N |
N |
0 |
-1.295 |
2.58 |
-1.892 |
2 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
-1.887 |
1.452 |
-1.087 |
3 |
OAH |
O |
OAH |
N |
Y |
N |
0 |
-3.034 |
0.825 |
-1.37 |
4 |
CAB |
C |
CAB |
N |
Y |
N |
0 |
-3.302 |
-0.141 |
-0.468 |
5 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-4.346 |
-1.048 |
-0.329 |
6 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
-4.348 |
-1.94 |
0.722 |
7 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
-3.316 |
-1.944 |
1.649 |
8 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
-2.272 |
-1.052 |
1.527 |
9 |
CAA |
C |
CAA |
N |
Y |
N |
0 |
-2.259 |
-0.148 |
0.47 |
10 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
-1.331 |
0.915 |
0.034 |
11 |
CAJ |
C |
CAJ |
N |
N |
N |
0 |
-0.071 |
1.312 |
0.678 |
12 |
OAK |
O |
OAK |
N |
N |
N |
0 |
-0.06 |
2.225 |
1.483 |
13 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
1.181 |
0.603 |
0.35 |
14 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
1.194 |
-0.367 |
-0.657 |
15 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
2.364 |
-1.026 |
-0.961 |
16 |
CAO |
C |
CAO |
N |
N |
N |
0 |
2.379 |
-2.072 |
-2.046 |
17 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
3.532 |
-0.728 |
-0.268 |
18 |
OAW |
O |
OAW |
N |
N |
N |
0 |
4.684 |
-1.379 |
-0.571 |
19 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
3.524 |
0.236 |
0.733 |
20 |
CAT |
C |
CAT |
N |
N |
N |
0 |
4.793 |
0.557 |
1.48 |
21 |
CAU |
C |
CAU |
N |
Y |
N |
0 |
2.359 |
0.904 |
1.04 |
22 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.904 |
2.752 |
-2.78 |
23 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.272 |
3.486 |
-1.286 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.281 |
2.318 |
-2.193 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.155 |
-1.053 |
-1.044 |
26 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.162 |
-2.642 |
0.826 |
27 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.331 |
-2.648 |
2.468 |
28 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.469 |
-1.055 |
2.249 |
29 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.287 |
-0.6 |
-1.195 |
30 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.609 |
-1.601 |
-3.001 |
31 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.137 |
-2.821 |
-1.818 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.401 |
-2.55 |
-2.103 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.212 |
-0.946 |
-1.256 |
34 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.325 |
1.357 |
0.966 |
35 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.548 |
0.876 |
2.493 |
36 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.424 |
-0.331 |
1.521 |
37 |
H16 |
H |
H16 |
N |
N |
N |
0 |
2.355 |
1.655 |
1.815 |
0XV : Chemical Bonds
Total Number of Bonds: 39
0XV : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0XV |
4gqs |
Bound ligand
|
4 |
1 |
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