Chemical Components in the PDB

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0VN : Summary

Code

0VN

One-letter code

X

Molecule name

2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
OpenEye OEToolkits 1.7.6 2-[(4-tert-butylphenyl)amino]-3H-benzimidazole-5-carbonitrile

Formula

C18 H18 N4

Formal charge

0

Molecular weight

290.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N

IUPAC InChI

InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)

IUPAC InChI key

BQPYYTDDPDJCGA-UHFFFAOYSA-N
0VN

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



0VN : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 6.251 0.052 0.767
2 C10 C C10 N Y N 0 -4.354 1.711 -0.244
3 C11 C C11 N Y N 0 -0.933 -1.232 0.062
4 C12 C C12 N Y N 0 3.886 0.101 0.023
5 C13 C C13 N Y N 0 2.77 0.708 0.569
6 C14 C C14 N Y N 0 1.563 0.036 0.603
7 C15 C C15 N Y N 0 1.472 -1.251 0.088
8 C16 C C16 N Y N 0 2.595 -1.858 -0.459
9 C17 C C17 N Y N 0 3.798 -1.181 -0.49
10 C18 C C18 N N N 0 5.199 0.839 -0.018
11 C2 C C2 N N N 0 5.654 0.99 -1.47
12 C3 C C3 N N N 0 5.025 2.224 0.609
13 C4 C C4 N Y N 0 -5.111 0.548 -0.043
14 C5 C C5 N Y N 0 -4.473 -0.683 0.116
15 C6 C C6 N Y N 0 -3.093 -0.747 0.073
16 C7 C C7 N N N 0 -6.541 0.623 -0.0060
17 C8 C C8 N Y N 0 -2.34 0.424 -0.13
18 C9 C C9 N Y N 0 -2.994 1.652 -0.287
19 H1 H H1 N N N 0 -5.054 -1.58 0.271
20 H10 H H10 N N N 0 4.672 -1.652 -0.916
21 H11 H H11 N N N 0 6.374 -0.934 0.321
22 H12 H H12 N N N 0 7.201 0.586 0.738
23 H13 H H13 N N N 0 5.926 -0.056 1.802
24 H14 H H14 N N N 0 4.904 1.55 -2.029
25 H15 H H15 N N N 0 6.604 1.524 -1.5
26 H16 H H16 N N N 0 5.778 0.0030 -1.917
27 H17 H H17 N N N 0 4.701 2.116 1.644
28 H18 H H18 N N N 0 5.975 2.758 0.58
29 H19 H H19 N N N 0 4.275 2.784 0.05
30 H2 H H2 N N N 0 -2.42 2.553 -0.443
31 H3 H H3 N N N 0 -4.853 2.661 -0.367
32 H4 H H4 N N N 0 -2.38 -2.717 0.338
33 H6 H H6 N N N 0 0.24 -2.901 0.186
34 H7 H H7 N N N 0 2.841 1.708 0.97
35 H8 H H8 N N N 0 0.692 0.511 1.03
36 H9 H H9 N N N 0 2.527 -2.858 -0.861
37 N1 N N1 N N N 0 0.252 -1.934 0.121
38 N2 N N2 N N N 0 -7.675 0.682 0.024
39 N3 N N3 N Y N 0 -2.176 -1.78 0.191
40 N4 N N4 N Y N 0 -1.033 0.062 -0.126



0VN : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N2 C7 N C trip 1.14 N N
2 C7 C4 C C sing 1.43 N N
3 C3 C18 C C sing 1.53 N N
4 C5 C4 C C doub 1.4 N Y
5 C5 C6 C C sing 1.38 N Y
6 C1 C18 C C sing 1.53 N N
7 C4 C10 C C sing 1.4 N Y
8 C18 C12 C C sing 1.51 N N
9 C18 C2 C C sing 1.53 N N
10 C13 C12 C C doub 1.38 N Y
11 C13 C14 C C sing 1.38 N Y
12 C6 N3 C N sing 1.39 N Y
13 C6 C8 C C doub 1.41 N Y
14 N3 C11 N C sing 1.36 N Y
15 C12 C17 C C sing 1.38 N Y
16 C10 C9 C C doub 1.36 N Y
17 C14 C15 C C doub 1.39 N Y
18 C17 C16 C C doub 1.38 N Y
19 C8 C9 C C sing 1.4 N Y
20 C8 N4 C N sing 1.36 N Y
21 C15 C16 C C sing 1.39 N Y
22 C15 N1 C N sing 1.4 N N
23 C11 N1 C N sing 1.38 N N
24 C11 N4 C N doub 1.31 N Y
25 C5 H1 C H sing 1.08 N N
26 C9 H2 C H sing 1.08 N N
27 C10 H3 C H sing 1.08 N N
28 N3 H4 N H sing 0.97 N N
29 N1 H6 N H sing 0.97 N N
30 C13 H7 C H sing 1.08 N N
31 C14 H8 C H sing 1.08 N N
32 C16 H9 C H sing 1.08 N N
33 C17 H10 C H sing 1.08 N N
34 C1 H11 C H sing 1.09 N N
35 C1 H12 C H sing 1.09 N N
36 C1 H13 C H sing 1.09 N N
37 C2 H14 C H sing 1.09 N N
38 C2 H15 C H sing 1.09 N N
39 C2 H16 C H sing 1.09 N N
40 C3 H17 C H sing 1.09 N N
41 C3 H18 C H sing 1.09 N N
42 C3 H19 C H sing 1.09 N N



0VN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VN 4g17 Open in New Window Bound ligand 1 1