Chemical Components in the PDB

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VH7 : Summary

Code

VH7

One-letter code

X

Molecule name

N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-2-phenyl-imidazo[1,2-a]pyridine-6-carboxamide

Formula

C23 H27 N3 O2

Formal charge

0

Molecular weight

377.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CCC(C(C)(O)C)C1)NC(=O)c4ccc2n(cc(n2)c3ccccc3)c4
SMILES CACTVS 3.385 CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1CCC(CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4)O
Canonical SMILES CACTVS 3.385 CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1CCC(CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4)O

IUPAC InChI

InChI=1S/C23H27N3O2/c1-23(2,28)18-9-11-19(12-10-18)24-22(27)17-8-13-21-25-20(15-26(21)14-17)16-6-4-3-5-7-16/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,24,27)/t18-,19-

IUPAC InChI key

GOQZMCCBUBCPNK-WGSAOQKQSA-N
VH7

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-12

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned



VH7 : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C17 C C1 N N N 0 4.202 1.276 0.81
2 C20 C C2 N N N 0 3.305 0.119 0.364
3 C22 C C3 N N N 0 3.811 -0.433 -0.97
4 C01 C C4 N N N 0 8.45 0.843 0.375
5 C05 C C5 N N N 0 7.578 -0.281 -0.19
6 C06 C C6 N N N 0 7.593 -1.47 0.772
7 C12 C C7 N N N 0 6.143 0.222 -0.357
8 C14 C C8 N N N 0 5.637 0.774 0.977
9 C25 C C9 N N N 0 5.246 -0.935 -0.803
10 C30 C C10 N N N 0 0.898 -0.259 0.316
11 C32 C C11 N Y N 0 -0.486 0.226 0.155
12 C33 C C12 N Y N 0 -0.731 1.596 -0.118
13 C35 C C13 N Y N 0 -2.007 2.031 -0.265
14 C37 C C14 N Y N 0 -3.073 1.113 -0.144
15 C39 C C15 N Y N 0 -4.982 0.079 -0.034
16 C40 C C16 N Y N 0 -4.016 -0.855 0.183
17 C43 C C17 N Y N 0 -1.531 -0.645 0.262
18 C45 C C18 N Y N 0 -6.444 -0.172 -0.053
19 C46 C C19 N Y N 0 -7.33 0.876 -0.295
20 C48 C C20 N Y N 0 -8.689 0.637 -0.312
21 C50 C C21 N Y N 0 -9.172 -0.64 -0.089
22 C52 C C22 N Y N 0 -8.297 -1.684 0.152
23 C54 C C23 N Y N 0 -6.936 -1.457 0.164
24 N28 N N1 N N N 0 1.931 0.601 0.204
25 N38 N N2 N Y N 0 -4.385 1.266 -0.234
26 N42 N N3 N Y N 0 -2.811 -0.209 0.12
27 O10 O O1 N N N 0 8.091 -0.689 -1.46
28 O31 O O2 N N N 0 1.108 -1.433 0.55
29 H18 H H1 N N N 0 4.178 2.065 0.058
30 H19 H H2 N N N 0 3.841 1.67 1.76
31 H21 H H3 N N N 0 3.329 -0.669 1.116
32 H23 H H4 N N N 0 3.172 -1.257 -1.288
33 H24 H H5 N N N 0 3.787 0.356 -1.722
34 H04 H H6 N N N 0 8.439 1.69 -0.311
35 H03 H H7 N N N 0 8.058 1.154 1.343
36 H02 H H8 N N N 0 9.472 0.485 0.494
37 H07 H H9 N N N 0 7.202 -1.159 1.741
38 H09 H H10 N N N 0 6.973 -2.271 0.37
39 H08 H H11 N N N 0 8.616 -1.829 0.891
40 H13 H H12 N N N 0 6.119 1.01 -1.109
41 H15 H H13 N N N 0 6.276 1.598 1.295
42 H16 H H14 N N N 0 5.661 -0.015 1.729
43 H27 H H15 N N N 0 5.27 -1.724 -0.051
44 H26 H H16 N N N 0 5.606 -1.329 -1.754
45 H34 H H17 N N N 0 0.094 2.288 -0.208
46 H36 H H18 N N N 0 -2.205 3.072 -0.473
47 H41 H H19 N N N 0 -4.171 -1.906 0.376
48 H44 H H20 N N N 0 -1.341 -1.689 0.466
49 H47 H H21 N N N 0 -6.954 1.873 -0.468
50 H49 H H22 N N N 0 -9.377 1.448 -0.498
51 H51 H H23 N N N 0 -10.237 -0.823 -0.103
52 H53 H H24 N N N 0 -8.68 -2.679 0.325
53 H55 H H25 N N N 0 -6.253 -2.273 0.352
54 H11 H H27 N N N 0 7.587 -1.4 -1.878
55 H29 H H26 N N N 0 1.763 1.538 0.017



VH7 : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C50 C48 C C doub 1.38 N Y
2 C50 C52 C C sing 1.38 N Y
3 C48 C46 C C sing 1.38 N Y
4 C52 C54 C C doub 1.38 N Y
5 C46 C45 C C doub 1.39 N Y
6 C54 C45 C C sing 1.39 N Y
7 C45 C39 C C sing 1.48 N N
8 C39 N38 C N sing 1.34 N Y
9 C39 C40 C C doub 1.36 N Y
10 N38 C37 N C doub 1.32 N Y
11 C40 N42 C N sing 1.37 N Y
12 C37 N42 C N sing 1.37 N Y
13 C37 C35 C C sing 1.41 N Y
14 N42 C43 N C sing 1.36 N Y
15 C35 C33 C C doub 1.36 N Y
16 C43 C32 C C doub 1.36 N Y
17 C33 C32 C C sing 1.42 N Y
18 C32 C30 C C sing 1.48 N N
19 C30 N28 C N sing 1.35 N N
20 C30 O31 C O doub 1.22 N N
21 N28 C20 N C sing 1.46 N N
22 C17 C20 C C sing 1.53 N N
23 C17 C14 C C sing 1.53 N N
24 C20 C22 C C sing 1.53 N N
25 C22 C25 C C sing 1.53 N N
26 C14 C12 C C sing 1.53 N N
27 C12 C25 C C sing 1.53 N N
28 C12 C05 C C sing 1.53 N N
29 C06 C05 C C sing 1.53 N N
30 C05 C01 C C sing 1.53 N N
31 C05 O10 C O sing 1.43 N N
32 C17 H18 C H sing 1.09 N N
33 C17 H19 C H sing 1.09 N N
34 C20 H21 C H sing 1.09 N N
35 C22 H23 C H sing 1.09 N N
36 C22 H24 C H sing 1.09 N N
37 C01 H04 C H sing 1.09 N N
38 C01 H03 C H sing 1.09 N N
39 C01 H02 C H sing 1.09 N N
40 C06 H07 C H sing 1.09 N N
41 C06 H09 C H sing 1.09 N N
42 C06 H08 C H sing 1.09 N N
43 C12 H13 C H sing 1.09 N N
44 C14 H15 C H sing 1.09 N N
45 C14 H16 C H sing 1.09 N N
46 C25 H27 C H sing 1.09 N N
47 C25 H26 C H sing 1.09 N N
48 C33 H34 C H sing 1.08 N N
49 C35 H36 C H sing 1.08 N N
50 C40 H41 C H sing 1.08 N N
51 C43 H44 C H sing 1.08 N N
52 C46 H47 C H sing 1.08 N N
53 C48 H49 C H sing 1.08 N N
54 C50 H51 C H sing 1.08 N N
55 C52 H53 C H sing 1.08 N N
56 C54 H55 C H sing 1.08 N N
57 N28 H29 N H sing 0.97 N N
58 O10 H11 O H sing 0.97 N N



VH7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VH7 7jr8 Open in New Window Bound ligand 2 1