Chemical Components in the PDB

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7Y9 : Summary

Code

7Y9

One-letter code

X

Molecule name

4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

Formula

C30 H30 N2 O3

Formal charge

0

Molecular weight

466.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(c1ccc(cc1)O)c2ccc(cc2)OCc3cccc(c3)COc4ccc(cc4)C(=N)N
Canonical SMILES CACTVS 3.385 CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(cc3)C(C)(C)c4ccc(cc4)O)/N

IUPAC InChI

InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)

IUPAC InChI key

MBLJFKQACMILLC-UHFFFAOYSA-N
7Y9

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned



7Y9 : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 6.66 1.782 -2.294
2 C13 C C2 N Y N 0 7.474 1.673 1.162
3 C15 C C3 N Y N 0 2.988 -0.038 -2.208
4 C17 C C4 N Y N 0 2.304 -0.315 -1.033
5 C20 C C5 N Y N 0 8.706 -0.294 1.762
6 C21 C C6 N N N 0 0.466 -1.225 0.17
7 C22 C C7 N Y N 0 -0.828 -1.957 -0.075
8 C24 C C8 N Y N 0 -3.182 -1.919 -0.507
9 C26 C C9 N N N 0 -4.457 -1.145 -0.726
10 C28 C C10 N Y N 0 -2.032 -4.011 -0.325
11 O01 O O1 N N N 0 1.115 -0.973 -1.078
12 O02 O O2 N N N 0 9.555 -0.939 2.604
13 O03 O O3 N N N 0 -5.097 -0.916 0.53
14 N04 N N1 N N N 0 -10.561 2.173 1.557
15 N05 N N2 N N N 0 -10.444 2.374 -0.754
16 C06 C C11 N N N 0 6.047 1.742 -0.893
17 C07 C C12 N Y N 0 4.728 1.013 -0.942
18 C08 C C13 N Y N 0 6.983 1.023 0.044
19 C09 C C14 N N N 0 5.822 3.17 -0.394
20 C11 C C15 N Y N 0 4.199 0.626 -2.159
21 C12 C C16 N Y N 0 4.043 0.747 0.229
22 C14 C C17 N Y N 0 7.35 -0.285 -0.215
23 C16 C C18 N Y N 0 2.835 0.079 0.186
24 C18 C C19 N Y N 0 8.337 1.019 2.019
25 C19 C C20 N Y N 0 8.208 -0.945 0.643
26 C23 C C21 N Y N 0 -1.995 -1.247 -0.282
27 C25 C C22 N Y N 0 -0.846 -3.34 -0.1
28 C27 C C23 N Y N 0 -3.201 -3.301 -0.526
29 C29 C C24 N Y N 0 -6.267 -0.226 0.51
30 C30 C C25 N Y N 0 -6.789 0.215 -0.7
31 C31 C C26 N Y N 0 -6.941 0.031 1.697
32 C32 C C27 N Y N 0 -8.653 1.18 0.467
33 C33 C C28 N Y N 0 -7.976 0.915 -0.724
34 C34 C C29 N Y N 0 -8.128 0.73 1.679
35 C35 C C30 N N N 0 -9.927 1.931 0.444
36 H1 H H1 N N N 0 5.983 2.301 -2.972
37 H2 H H2 N N N 0 7.614 2.309 -2.259
38 H3 H H3 N N N 0 6.82 0.764 -2.65
39 H4 H H4 N N N 0 7.186 2.694 1.362
40 H5 H H5 N N N 0 2.577 -0.344 -3.158
41 H6 H H6 N N N 0 0.259 -0.278 0.669
42 H7 H H7 N N N 0 1.114 -1.834 0.8
43 H8 H H8 N N N 0 -4.225 -0.189 -1.196
44 H9 H H9 N N N 0 -5.122 -1.716 -1.374
45 H10 H H10 N N N 0 -2.046 -5.091 -0.344
46 H11 H H11 N N N 0 9.113 -1.413 3.321
47 H12 H H12 N N N 0 -11.397 2.665 1.542
48 H13 H H13 N N N 0 -11.28 2.867 -0.769
49 H14 H H14 N N N 0 -9.973 2.194 -1.582
50 H15 H H15 N N N 0 5.385 3.141 0.605
51 H16 H H16 N N N 0 6.775 3.697 -0.358
52 H17 H H17 N N N 0 5.145 3.69 -1.072
53 H18 H H18 N N N 0 4.733 0.842 -3.073
54 H19 H H19 N N N 0 4.453 1.061 1.177
55 H20 H H20 N N N 0 6.965 -0.79 -1.088
56 H21 H H21 N N N 0 2.303 -0.136 1.102
57 H22 H H22 N N N 0 8.723 1.528 2.89
58 H23 H H23 N N N 0 8.494 -1.967 0.44
59 H24 H H24 N N N 0 -1.981 -0.168 -0.267
60 H25 H H25 N N N 0 0.068 -3.894 0.057
61 H26 H H26 N N N 0 -4.129 -3.826 -0.698
62 H27 H H27 N N N 0 -6.265 0.01 -1.621
63 H28 H H28 N N N 0 -6.534 -0.318 2.635
64 H29 H H29 N N N 0 -8.381 1.259 -1.665
65 H30 H H30 N N N 0 -8.651 0.929 2.602



7Y9 : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C09 C06 C C sing 1.53 N N
2 C19 C14 C C doub 1.38 N Y
3 C19 C20 C C sing 1.39 N Y
4 C14 C08 C C sing 1.38 N Y
5 O02 C20 O C sing 1.36 N N
6 C20 C18 C C doub 1.39 N Y
7 C08 C06 C C sing 1.51 N N
8 C08 C13 C C doub 1.38 N Y
9 C06 C07 C C sing 1.51 N N
10 C06 C10 C C sing 1.53 N N
11 C18 C13 C C sing 1.38 N Y
12 C11 C07 C C doub 1.38 N Y
13 C11 C15 C C sing 1.38 N Y
14 C07 C12 C C sing 1.38 N Y
15 C15 C17 C C doub 1.39 N Y
16 C12 C16 C C doub 1.38 N Y
17 C17 C16 C C sing 1.39 N Y
18 C17 O01 C O sing 1.36 N N
19 C21 O01 C O sing 1.43 N N
20 C21 C22 C C sing 1.51 N N
21 C23 C22 C C doub 1.38 N Y
22 C23 C24 C C sing 1.38 N Y
23 C22 C25 C C sing 1.38 N Y
24 C30 C33 C C doub 1.38 N Y
25 C30 C29 C C sing 1.39 N Y
26 C33 C32 C C sing 1.4 N Y
27 N04 C35 N C doub 1.3 N N
28 O03 C26 O C sing 1.43 N N
29 O03 C29 O C sing 1.36 N N
30 C26 C24 C C sing 1.51 N N
31 C29 C31 C C doub 1.39 N Y
32 C24 C27 C C doub 1.38 N Y
33 C32 C35 C C sing 1.48 N N
34 C32 C34 C C doub 1.4 N Y
35 C35 N05 C N sing 1.38 N N
36 C31 C34 C C sing 1.38 N Y
37 C25 C28 C C doub 1.38 N Y
38 C27 C28 C C sing 1.38 N Y
39 C10 H1 C H sing 1.09 N N
40 C10 H2 C H sing 1.09 N N
41 C10 H3 C H sing 1.09 N N
42 C13 H4 C H sing 1.08 N N
43 C15 H5 C H sing 1.08 N N
44 C21 H6 C H sing 1.09 N N
45 C21 H7 C H sing 1.09 N N
46 C26 H8 C H sing 1.09 N N
47 C26 H9 C H sing 1.09 N N
48 C28 H10 C H sing 1.08 N N
49 O02 H11 O H sing 0.97 N N
50 N04 H12 N H sing 0.97 N N
51 N05 H13 N H sing 0.97 N N
52 N05 H14 N H sing 0.97 N N
53 C09 H15 C H sing 1.09 N N
54 C09 H16 C H sing 1.09 N N
55 C09 H17 C H sing 1.09 N N
56 C11 H18 C H sing 1.08 N N
57 C12 H19 C H sing 1.08 N N
58 C14 H20 C H sing 1.08 N N
59 C16 H21 C H sing 1.08 N N
60 C18 H22 C H sing 1.08 N N
61 C19 H23 C H sing 1.08 N N
62 C23 H24 C H sing 1.08 N N
63 C25 H25 C H sing 1.08 N N
64 C27 H26 C H sing 1.08 N N
65 C30 H27 C H sing 1.08 N N
66 C31 H28 C H sing 1.08 N N
67 C33 H29 C H sing 1.08 N N
68 C34 H30 C H sing 1.08 N N



7Y9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7Y9 5x33 Open in New Window Bound ligand 1 1