Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O91 : Summary

Code

O91

One-letter code

X

Molecule name

[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits 2.0.7 [2-(4-methylphenyl)-1~{H}-imidazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

Formula

C20 H20 N2 O4

Formal charge

0

Molecular weight

352.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

IUPAC InChI

InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)

IUPAC InChI key

NQHVDNDKHQBFKP-UHFFFAOYSA-N
O91

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-18

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned



O91 : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 3.249 1.123 0.053
2 C20 C C2 N N N 0 4.444 -3.023 -1.051
3 C24 C C3 N N N 0 1.042 2.275 0.071
4 C28 C C4 N Y N 0 -1.289 3.238 -0.148
5 C01 C C5 N Y N 0 1.995 -1.357 0.217
6 C03 C C6 N N N 0 -0.039 -2.582 0.349
7 C07 C C7 N Y N 0 1.231 -0.205 0.178
8 C09 C C8 N Y N 0 1.855 1.043 0.101
9 C12 C C9 N Y N 0 4.008 -0.032 0.08
10 C14 C C10 N N N 0 5.938 1.351 -0.056
11 C18 C C11 N Y N 0 3.384 -1.275 0.162
12 C30 C C12 N Y N 0 -0.425 2.187 -0.012
13 C32 C C13 N Y N 0 -2.428 1.365 -0.06
14 C33 C C14 N Y N 0 -5.66 -1.392 -0.028
15 C34 C C15 N N N 0 -6.806 -2.371 -0.023
16 C38 C C16 N Y N 0 -4.36 -1.854 0.078
17 C40 C C17 N Y N 0 -3.306 -0.964 0.068
18 C42 C C18 N Y N 0 -3.553 0.405 -0.049
19 C43 C C19 N Y N 0 -4.866 0.863 -0.155
20 C45 C C20 N Y N 0 -5.912 -0.037 -0.144
21 N26 N N1 N Y N 0 -2.539 2.722 -0.178
22 N31 N N2 N Y N 0 -1.157 1.054 0.033
23 O02 O O1 N N N 0 1.389 -2.572 0.297
24 O13 O O2 N N N 0 5.365 0.045 0.027
25 O19 O O3 N N N 0 4.133 -2.408 0.201
26 O25 O O4 N N N 0 1.585 3.363 0.115
27 H1 H H1 N N N 0 3.734 2.086 -0.011
28 H2 H H2 N N N 0 5.045 -3.916 -0.877
29 H3 H H3 N N N 0 3.521 -3.299 -1.56
30 H4 H H4 N N N 0 5.005 -2.322 -1.67
31 H5 H H5 N N N 0 -1.023 4.283 -0.215
32 H6 H H6 N N N 0 -0.375 -2.029 1.227
33 H7 H H7 N N N 0 -0.439 -2.114 -0.55
34 H8 H H8 N N N 0 -0.393 -3.611 0.412
35 H9 H H9 N N N 0 0.154 -0.27 0.215
36 H10 H H10 N N N 0 5.581 1.847 -0.958
37 H11 H H11 N N N 0 5.646 1.933 0.818
38 H12 H H12 N N N 0 7.024 1.27 -0.091
39 H13 H H13 N N N 0 -7.022 -2.683 -1.045
40 H14 H H14 N N N 0 -6.537 -3.242 0.574
41 H15 H H15 N N N 0 -7.688 -1.895 0.406
42 H16 H H16 N N N 0 -4.17 -2.913 0.168
43 H17 H H17 N N N 0 -2.292 -1.325 0.15
44 H18 H H18 N N N 0 -5.064 1.921 -0.247
45 H19 H H19 N N N 0 -6.929 0.317 -0.231
46 H20 H H20 N N N 0 -3.365 3.224 -0.264



O91 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C34 C33 C C sing 1.51 N N
2 C38 C33 C C doub 1.38 N Y
3 C38 C40 C C sing 1.38 N Y
4 C33 C45 C C sing 1.38 N Y
5 C40 C42 C C doub 1.4 N Y
6 C45 C43 C C doub 1.38 N Y
7 C42 C43 C C sing 1.39 N Y
8 C42 C32 C C sing 1.48 N N
9 N26 C32 N C sing 1.37 N Y
10 N26 C28 N C sing 1.35 N Y
11 C32 N31 C N doub 1.31 N Y
12 C28 C30 C C doub 1.37 N Y
13 N31 C30 N C sing 1.35 N Y
14 C30 C24 C C sing 1.47 N N
15 C03 O02 C O sing 1.43 N N
16 C24 O25 C O doub 1.22 N N
17 C24 C09 C C sing 1.48 N N
18 C07 C09 C C doub 1.4 N Y
19 C07 C01 C C sing 1.38 N Y
20 C09 C10 C C sing 1.4 N Y
21 O02 C01 O C sing 1.36 N N
22 C01 C18 C C doub 1.39 N Y
23 C10 C12 C C doub 1.38 N Y
24 C18 C12 C C sing 1.39 N Y
25 C18 O19 C O sing 1.36 N N
26 C12 O13 C O sing 1.36 N N
27 O19 C20 O C sing 1.43 N N
28 O13 C14 O C sing 1.43 N N
29 C10 H1 C H sing 1.08 N N
30 C20 H2 C H sing 1.09 N N
31 C20 H3 C H sing 1.09 N N
32 C20 H4 C H sing 1.09 N N
33 C28 H5 C H sing 1.08 N N
34 C03 H6 C H sing 1.09 N N
35 C03 H7 C H sing 1.09 N N
36 C03 H8 C H sing 1.09 N N
37 C07 H9 C H sing 1.08 N N
38 C14 H10 C H sing 1.09 N N
39 C14 H11 C H sing 1.09 N N
40 C14 H12 C H sing 1.09 N N
41 C34 H13 C H sing 1.09 N N
42 C34 H14 C H sing 1.09 N N
43 C34 H15 C H sing 1.09 N N
44 C38 H16 C H sing 1.08 N N
45 C40 H17 C H sing 1.08 N N
46 C43 H18 C H sing 1.08 N N
47 C45 H19 C H sing 1.08 N N
48 N26 H20 N H sing 0.97 N N



O91 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O91 6pc4 Open in New Window Bound ligand 2 1