Chemical Components in the PDB

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0XV : Summary

Code

0XV

One-letter code

X

Molecule name

(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
OpenEye OEToolkits 1.7.6 (3,5-dimethyl-4-oxidanyl-phenyl)-(2-methyl-1-benzofuran-3-yl)methanone

Formula

C18 H16 O3

Formal charge

0

Molecular weight

280.318 Da

SMILES

TypeProgramVersionDescriptor
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
0XV

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-05

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned



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 CAA C CAA N Y N 0 -2.259 -0.148 0.47
2 CAB C CAB N Y N 0 -3.302 -0.141 -0.468
3 CAC C CAC N Y N 0 -4.346 -1.048 -0.329
4 CAD C CAD N Y N 0 -4.348 -1.94 0.722
5 CAE C CAE N Y N 0 -3.316 -1.944 1.649
6 CAF C CAF N Y N 0 -2.272 -1.052 1.527
7 CAG C CAG N Y N 0 -1.331 0.915 0.034
8 CAI C CAI N Y N 0 -1.887 1.452 -1.087
9 CAJ C CAJ N N N 0 -0.071 1.312 0.678
10 CAL C CAL N Y N 0 1.181 0.603 0.35
11 CAM C CAM N Y N 0 1.194 -0.367 -0.657
12 CAN C CAN N Y N 0 2.364 -1.026 -0.961
13 CAO C CAO N N N 0 2.379 -2.072 -2.046
14 CAP C CAP N Y N 0 3.532 -0.728 -0.268
15 CAQ C CAQ N Y N 0 3.524 0.236 0.733
16 CAT C CAT N N N 0 4.793 0.557 1.48
17 CAU C CAU N Y N 0 2.359 0.904 1.04
18 CAV C CAV N N N 0 -1.295 2.58 -1.892
19 H1 H H1 N N N 0 -1.904 2.752 -2.78
20 H10 H H10 N N N 0 3.137 -2.821 -1.818
21 H11 H H11 N N N 0 1.401 -2.55 -2.103
22 H12 H H12 N N N 0 5.212 -0.946 -1.256
23 H13 H H13 N N N 0 5.325 1.357 0.966
24 H14 H H14 N N N 0 4.548 0.876 2.493
25 H15 H H15 N N N 0 5.424 -0.331 1.521
26 H16 H H16 N N N 0 2.355 1.655 1.815
27 H2 H H2 N N N 0 -1.272 3.486 -1.286
28 H3 H H3 N N N 0 -0.281 2.318 -2.193
29 H4 H H4 N N N 0 -5.155 -1.053 -1.044
30 H5 H H5 N N N 0 -5.162 -2.642 0.826
31 H6 H H6 N N N 0 -3.331 -2.648 2.468
32 H7 H H7 N N N 0 -1.469 -1.055 2.249
33 H8 H H8 N N N 0 0.287 -0.6 -1.195
34 H9 H H9 N N N 0 2.609 -1.601 -3.001
35 OAH O OAH N Y N 0 -3.034 0.825 -1.37
36 OAK O OAK N N N 0 -0.06 2.225 1.483
37 OAW O OAW N N N 0 4.684 -1.379 -0.571



0XV : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAE CAF C C doub 1.38 N Y
2 CAE CAD C C sing 1.39 N Y
3 CAF CAA C C sing 1.39 N Y
4 CAO CAN C C sing 1.51 N N
5 CAD CAC C C doub 1.38 N Y
6 OAK CAJ O C doub 1.22 N N
7 CAM CAN C C doub 1.38 N Y
8 CAM CAL C C sing 1.4 N Y
9 CAN CAP C C sing 1.39 N Y
10 CAA CAG C C sing 1.48 N Y
11 CAA CAB C C doub 1.4 N Y
12 CAJ CAL C C sing 1.48 N N
13 CAJ CAG C C sing 1.47 N N
14 CAL CAU C C doub 1.4 N Y
15 CAC CAB C C sing 1.39 N Y
16 CAP OAW C O sing 1.36 N N
17 CAP CAQ C C doub 1.39 N Y
18 CAG CAI C C doub 1.36 N Y
19 CAB OAH C O sing 1.35 N Y
20 CAU CAQ C C sing 1.38 N Y
21 CAQ CAT C C sing 1.51 N N
22 CAI OAH C O sing 1.34 N Y
23 CAI CAV C C sing 1.51 N N
24 CAV H1 C H sing 1.09 N N
25 CAV H2 C H sing 1.09 N N
26 CAV H3 C H sing 1.09 N N
27 CAC H4 C H sing 1.08 N N
28 CAD H5 C H sing 1.08 N N
29 CAE H6 C H sing 1.08 N N
30 CAF H7 C H sing 1.08 N N
31 CAM H8 C H sing 1.08 N N
32 CAO H9 C H sing 1.09 N N
33 CAO H10 C H sing 1.09 N N
34 CAO H11 C H sing 1.09 N N
35 OAW H12 O H sing 0.97 N N
36 CAT H13 C H sing 1.09 N N
37 CAT H14 C H sing 1.09 N N
38 CAT H15 C H sing 1.09 N N
39 CAU H16 C H sing 1.08 N N



0XV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0XV 4gqs Open in New Window Bound ligand 4 1