Chemical Components in the PDB

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2V8 : Summary

Code

2V8

One-letter code

X

Molecule name

1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 1-(5-chloranyl-2-methyl-phenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)imidazole-4-carboxylic acid

Formula

C24 H18 Cl2 N2 O2

Formal charge

0

Molecular weight

437.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4cccc(c3c(nc(c1cccc(c1)C)n3c2c(ccc(Cl)c2)C)C(=O)O)c4
SMILES CACTVS 3.385 Cc1cccc(c1)c2nc(C(O)=O)c(n2c3cc(Cl)ccc3C)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)c2nc(c(n2c3cc(ccc3C)Cl)c4cccc(c4)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)c2nc(C(O)=O)c(n2c3cc(Cl)ccc3C)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)c2nc(c(n2c3cc(ccc3C)Cl)c4cccc(c4)Cl)C(=O)O

IUPAC InChI

InChI=1S/C24H18Cl2N2O2/c1-14-5-3-7-17(11-14)23-27-21(24(29)30)22(16-6-4-8-18(25)12-16)28(23)20-13-19(26)10-9-15(20)2/h3-13H,1-2H3,(H,29,30)

IUPAC InChI key

UYJZPBBJELZWKZ-UHFFFAOYSA-N
2V8

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-21

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned



2V8 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 0.192 4.126 -2.328
2 C2 C C2 N Y N 0 0.133 3.126 -0.909
3 C3 C C3 N Y N 0 0.291 1.758 -1.022
4 C5 C C5 N Y N 0 0.243 0.96 0.113
5 C6 C C6 N Y N 0 0.036 1.539 1.358
6 C7 C C7 N Y N 0 -0.121 2.907 1.464
7 C9 C C9 N Y N 0 -0.067 3.701 0.333
8 C11 C C11 N N N 0 -0.017 0.676 2.592
9 N15 N N15 N Y N 0 0.403 -0.427 0.0030
10 C16 C C16 N Y N 0 1.585 -1.116 0.066
11 N17 N N17 N Y N 0 1.346 -2.397 -0.077
12 C18 C C18 N Y N 0 0.023 -2.592 -0.236
13 C19 C C19 N Y N 0 -0.596 -1.348 -0.183
14 C20 C C20 N Y N 0 -2.04 -1.072 -0.31
15 C21 C C21 N Y N 0 -2.664 -0.182 0.567
16 C23 C C23 N Y N 0 -4.015 0.071 0.442
17 C24 C C24 N Y N 0 -4.751 -0.554 -0.551
18 C26 C C26 N Y N 0 -4.138 -1.436 -1.423
19 C28 C C28 N Y N 0 -2.787 -1.694 -1.313
20 CL2 CL CL2 N N N 0 -4.794 1.176 1.532
21 C31 C C31 N N N 0 -0.647 -3.887 -0.427
22 O32 O O32 N N N 0 0.078 -5.023 -0.453
23 O33 O O33 N N N 0 -1.854 -3.933 -0.561
24 C35 C C35 N Y N 0 2.919 -0.511 0.264
25 C36 C C36 N Y N 0 4.071 -1.252 -0.0020
26 C38 C C38 N Y N 0 5.313 -0.68 0.185
27 C39 C C39 N Y N 0 5.418 0.624 0.634
28 C41 C C41 N Y N 0 4.279 1.364 0.9
29 C43 C C43 N Y N 0 3.032 0.807 0.712
30 C45 C C45 N N N 0 6.559 -1.479 -0.102
31 H1 H H1 N N N 0 0.451 1.31 -1.991
32 H2 H H2 N N N 0 -0.282 3.358 2.433
33 H3 H H3 N N N 0 -0.186 4.771 0.42
34 H4 H H4 N N N 0 0.986 0.575 3.009
35 H5 H H5 N N N 0 -0.672 1.138 3.331
36 H6 H H6 N N N 0 -0.402 -0.309 2.33
37 H7 H H7 N N N 0 -2.092 0.305 1.342
38 H8 H H8 N N N 0 -5.808 -0.353 -0.645
39 H9 H H9 N N N 0 -4.718 -1.92 -2.195
40 H10 H H10 N N N 0 -2.31 -2.38 -1.997
41 H11 H H11 N N N 0 -0.407 -5.85 -0.58
42 H12 H H12 N N N 0 3.991 -2.27 -0.352
43 H13 H H13 N N N 0 6.392 1.066 0.779
44 H14 H H14 N N N 0 4.368 2.381 1.251
45 H15 H H15 N N N 0 2.144 1.387 0.915
46 H16 H H16 N N N 0 6.851 -1.337 -1.142
47 H17 H H17 N N N 0 7.364 -1.143 0.551
48 H18 H H18 N N N 0 6.362 -2.536 0.079



2V8 : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O33 C31 O C doub 1.2152864 N N
2 O32 C31 O C sing 1.3478861 N N
3 C31 C18 C C sing 1.4705122 N N
4 C18 N17 C N sing 1.3467127 N Y
5 C18 C19 C C doub 1.3905057 N Y
6 N17 C16 N C doub 1.3109275 N Y
7 C19 C20 C C sing 1.4756155 N N
8 C19 N15 C N sing 1.3714365 N Y
9 C20 C28 C C doub 1.396747 N Y
10 C20 C21 C C sing 1.3966407 N Y
11 C28 C26 C C sing 1.3798062 N Y
12 C26 C24 C C doub 1.3835018 N Y
13 C21 C23 C C doub 1.3801576 N Y
14 C23 C24 C C sing 1.3850523 N Y
15 C23 CL2 C CL sing 1.7366537 N N
16 C16 N15 C N sing 1.3696036 N Y
17 C16 C35 C C sing 1.4781018 N N
18 C45 C38 C C sing 1.507742 N N
19 C36 C35 C C doub 1.3953283 N Y
20 C36 C38 C C sing 1.3801148 N Y
21 N15 C5 N C sing 1.4005245 N N
22 C35 C43 C C sing 1.3966378 N Y
23 C38 C39 C C doub 1.3831276 N Y
24 C3 C5 C C doub 1.3882842 N Y
25 C3 C2 C C sing 1.3817225 N Y
26 C5 C6 C C sing 1.3885658 N Y
27 C43 C41 C C doub 1.3786232 N Y
28 C39 C41 C C sing 1.3840798 N Y
29 CL1 C2 CL C sing 1.7369634 N N
30 C2 C9 C C doub 1.3831807 N Y
31 C6 C11 C C sing 1.5067627 N N
32 C6 C7 C C doub 1.3810536 N Y
33 C9 C7 C C sing 1.3829364 N Y
34 C3 H1 C H sing 1.0794744 N N
35 C7 H2 C H sing 1.0808715 N N
36 C9 H3 C H sing 1.0801065 N N
37 C11 H4 C H sing 1.0909166 N N
38 C11 H5 C H sing 1.0902247 N N
39 C11 H6 C H sing 1.0895385 N N
40 C21 H7 C H sing 1.0793414 N N
41 C24 H8 C H sing 1.0800399 N N
42 C26 H9 C H sing 1.0801111 N N
43 C28 H10 C H sing 1.079806 N N
44 O32 H11 O H sing 0.9671003 N N
45 C36 H12 C H sing 1.0794554 N N
46 C39 H13 C H sing 1.0793818 N N
47 C41 H14 C H sing 1.079542 N N
48 C43 H15 C H sing 1.0798856 N N
49 C45 H16 C H sing 1.0895082 N N
50 C45 H17 C H sing 1.0896467 N N
51 C45 H18 C H sing 1.0903298 N N



2V8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2V8 4oq3 Open in New Window Bound ligand 4 1