Chemical Components in the PDB

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89U : Summary

Code

89U

One-letter code

X

Molecule name

10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one

Formula

C22 H16 O3

Formal charge

0

Molecular weight

328.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4ccccc24
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cccc4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cccc4

IUPAC InChI

InChI=1S/C22H16O3/c1-25-21-11-10-14(13-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3

IUPAC InChI key

MQLACMBJVPINKE-UHFFFAOYSA-N
89U

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-23

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned



89U : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 5.102 1.839 -0.322
2 C02 C C2 N Y N 0 4.152 2.802 -0.013
3 C03 C C3 N Y N 0 2.837 2.447 0.2
4 C04 C C4 N Y N 0 2.456 1.109 0.105
5 C05 C C5 N Y N 0 3.42 0.13 -0.21
6 C06 C C6 N Y N 0 4.747 0.511 -0.422
7 C07 C C7 N N N 0 1.056 0.707 0.331
8 C08 C C8 N Y N 0 0.74 -0.72 0.522
9 C09 C C9 N Y N 0 1.706 -1.697 0.204
10 C10 C C10 N N N 0 3.02 -1.282 -0.312
11 C11 C C11 N Y N 0 -0.504 -1.115 1.014
12 C12 C C12 N Y N 0 -0.779 -2.454 1.185
13 C13 C C13 N Y N 0 0.171 -3.416 0.871
14 C14 C C14 N Y N 0 1.406 -3.049 0.384
15 O15 O O1 N N N 0 3.768 -2.099 -0.819
16 C16 C C15 N N N 0 0.063 1.645 0.364
17 C17 C C16 N Y N 0 -1.33 1.246 0.149
18 C18 C C17 N Y N 0 -2.353 1.819 0.918
19 C19 C C18 N Y N 0 -3.661 1.442 0.713
20 C20 C C19 N Y N 0 -3.971 0.493 -0.253
21 C21 C C20 N Y N 0 -2.96 -0.083 -1.023
22 C22 C C21 N Y N 0 -1.646 0.293 -0.83
23 O23 O O2 N N N 0 -3.27 -1.011 -1.967
24 O24 O O3 N N N 0 -5.264 0.125 -0.45
25 C25 C C22 N N N 0 -6.249 0.753 0.373
26 H1 H H1 N N N 0 6.127 2.133 -0.489
27 H2 H H2 N N N 0 4.445 3.839 0.062
28 H3 H H3 N N N 0 2.104 3.203 0.44
29 H4 H H4 N N N 0 5.492 -0.231 -0.668
30 H6 H H6 N N N 0 -1.249 -0.373 1.26
31 H7 H H7 N N N 0 -1.743 -2.759 1.566
32 H8 H H8 N N N 0 -0.06 -4.462 1.01
33 H9 H H9 N N N 0 2.14 -3.804 0.143
34 H10 H H10 N N N 0 0.306 2.682 0.548
35 H12 H H12 N N N 0 -2.115 2.557 1.67
36 H13 H H13 N N N 0 -4.448 1.884 1.306
37 H17 H H17 N N N 0 -6.224 1.831 0.211
38 H14 H H14 N N N 0 -0.862 -0.152 -1.425
39 H15 H H15 N N N 0 -3.451 -0.638 -2.841
40 H16 H H16 N N N 0 -6.039 0.538 1.42
41 H18 H H18 N N N 0 -7.236 0.37 0.114



89U : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O23 C21 O C sing 1.36 N N
2 O24 C25 O C sing 1.43 N N
3 O24 C20 O C sing 1.36 N N
4 C21 C20 C C doub 1.4 N Y
5 C21 C22 C C sing 1.38 N Y
6 C20 C19 C C sing 1.39 N Y
7 C22 C17 C C doub 1.4 N Y
8 C19 C18 C C doub 1.38 N Y
9 C17 C18 C C sing 1.4 N Y
10 C17 C16 C C sing 1.46 N N
11 C12 C11 C C doub 1.38 N Y
12 C12 C13 C C sing 1.39 N Y
13 C11 C08 C C sing 1.39 N Y
14 C16 C07 C C doub 1.37 N N
15 C13 C14 C C doub 1.38 N Y
16 C08 C07 C C sing 1.47 N N
17 C08 C09 C C doub 1.41 N Y
18 C07 C04 C C sing 1.47 N N
19 C14 C09 C C sing 1.4 N Y
20 C09 C10 C C sing 1.47 N N
21 C03 C04 C C doub 1.39 N Y
22 C03 C02 C C sing 1.38 N Y
23 C04 C05 C C sing 1.41 N Y
24 C02 C01 C C doub 1.39 N Y
25 C10 C05 C C sing 1.47 N N
26 C10 O15 C O doub 1.22 N N
27 C05 C06 C C doub 1.4 N Y
28 C01 C06 C C sing 1.38 N Y
29 C01 H1 C H sing 1.08 N N
30 C02 H2 C H sing 1.08 N N
31 C03 H3 C H sing 1.08 N N
32 C06 H4 C H sing 1.08 N N
33 C11 H6 C H sing 1.08 N N
34 C12 H7 C H sing 1.08 N N
35 C13 H8 C H sing 1.08 N N
36 C14 H9 C H sing 1.08 N N
37 C16 H10 C H sing 1.08 N N
38 C18 H12 C H sing 1.08 N N
39 C19 H13 C H sing 1.08 N N
40 C22 H14 C H sing 1.08 N N
41 O23 H15 O H sing 0.97 N N
42 C25 H16 C H sing 1.09 N N
43 C25 H17 C H sing 1.09 N N
44 C25 H18 C H sing 1.09 N N



89U : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
89U 5xlz Open in New Window Bound ligand 2 1