Chemical Components in the PDB

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OVO : Summary

Code

OVO

One-letter code

X

Molecule name

4-[4-(phenylmethyl)phenyl]-1,3-oxazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 4-[4-(phenylmethyl)phenyl]-1,3-oxazol-2-amine

Formula

C16 H14 N2 O

Formal charge

0

Molecular weight

250.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1occ(n1)c2ccc(Cc3ccccc3)cc2
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)Cc2ccc(cc2)c3coc(n3)N
Canonical SMILES CACTVS 3.385 Nc1occ(n1)c2ccc(Cc3ccccc3)cc2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)Cc2ccc(cc2)c3coc(n3)N

IUPAC InChI

InChI=1S/C16H14N2O/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)

IUPAC InChI key

FZDQKNHCMWUWBD-UHFFFAOYSA-N
OVO

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-05

Last modified at

2023-04-28

Status

Released

Obsoleted

Not Assigned



OVO : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 5.96 1.424 -0.352
2 C1 C C1 N Y N 0 4.863 0.586 -0.373
3 N2 N N2 N Y N 0 3.689 0.855 0.141
4 C2 C C2 N Y N 0 2.87 -0.208 -0.075
5 C3 C C3 N Y N 0 1.451 -0.324 0.342
6 C4 C C4 N Y N 0 0.836 0.723 1.027
7 C5 C C5 N Y N 0 -0.484 0.61 1.413
8 C6 C C6 N Y N 0 -1.197 -0.539 1.121
9 C7 C C7 N N N 0 -2.638 -0.655 1.545
10 C8 C C8 N Y N 0 -3.528 -0.126 0.45
11 C9 C C9 N Y N 0 -3.878 1.211 0.429
12 C10 C C10 N Y N 0 -4.695 1.696 -0.575
13 C11 C C11 N Y N 0 -5.161 0.844 -1.559
14 C12 C C12 N Y N 0 -4.81 -0.493 -1.538
15 C13 C C13 N Y N 0 -3.99 -0.977 -0.536
16 C14 C C14 N Y N 0 -0.592 -1.581 0.442
17 C15 C C15 N Y N 0 0.726 -1.477 0.046
18 C16 C C16 N Y N 0 3.587 -1.142 -0.743
19 O1 O O1 N Y N 0 4.825 -0.636 -0.928
20 H1 H H1 N N N 0 5.897 2.295 0.069
21 H2 H H2 N N N 0 6.795 1.14 -0.755
22 H3 H H3 N N N 0 1.392 1.62 1.256
23 H4 H H4 N N N 0 -0.961 1.421 1.944
24 H5 H H5 N N N 0 -2.878 -1.702 1.734
25 H6 H H6 N N N 0 -2.798 -0.076 2.455
26 H7 H H7 N N N 0 -3.514 1.876 1.198
27 H8 H H8 N N N 0 -4.969 2.74 -0.591
28 H9 H H9 N N N 0 -5.799 1.223 -2.343
29 H11 H H11 N N N 0 -3.713 -2.021 -0.523
30 H10 H H10 N N N 0 -5.175 -1.159 -2.307
31 H12 H H12 N N N 0 -1.153 -2.475 0.217
32 H13 H H13 N N N 0 1.196 -2.289 -0.488
33 H14 H H14 N N N 0 3.235 -2.109 -1.069



OVO : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C1 N C sing 1.38 N N
2 C1 N2 C N doub 1.31 N Y
3 C1 O1 C O sing 1.34 N Y
4 N2 C2 N C sing 1.36 N Y
5 O1 C16 O C sing 1.35 N Y
6 C2 C16 C C doub 1.35 N Y
7 C2 C3 C C sing 1.48 N N
8 C15 C3 C C doub 1.39 N Y
9 C15 C14 C C sing 1.38 N Y
10 C3 C4 C C sing 1.39 N Y
11 C14 C6 C C doub 1.38 N Y
12 C4 C5 C C doub 1.38 N Y
13 C6 C5 C C sing 1.38 N Y
14 C6 C7 C C sing 1.51 N N
15 C7 C8 C C sing 1.51 N N
16 C9 C8 C C doub 1.38 N Y
17 C9 C10 C C sing 1.38 N Y
18 C8 C13 C C sing 1.38 N Y
19 C10 C11 C C doub 1.38 N Y
20 C13 C12 C C doub 1.38 N Y
21 C11 C12 C C sing 1.38 N Y
22 N1 H1 N H sing 0.97 N N
23 N1 H2 N H sing 0.97 N N
24 C4 H3 C H sing 1.08 N N
25 C5 H4 C H sing 1.08 N N
26 C7 H5 C H sing 1.09 N N
27 C7 H6 C H sing 1.09 N N
28 C9 H7 C H sing 1.08 N N
29 C10 H8 C H sing 1.08 N N
30 C11 H9 C H sing 1.08 N N
31 C12 H10 C H sing 1.08 N N
32 C13 H11 C H sing 1.08 N N
33 C14 H12 C H sing 1.08 N N
34 C15 H13 C H sing 1.08 N N
35 C16 H14 C H sing 1.08 N N



OVO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OVO 8ava Open in New Window Bound ligand 1 1