Chemical Components in the PDB

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1ER : Summary

Code

1ER

One-letter code

X

Molecule name

3-(3-tert-butylphenyl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-tert-butylphenyl)pyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 3-(3-tert-butylphenyl)-1H-pyridin-2-one

Formula

C15 H17 N O

Formal charge

0

Molecular weight

227.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2
SMILES CACTVS 3.370 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)C2=CC=CNC2=O

IUPAC InChI

InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)

IUPAC InChI key

OCDNGTPNEHVSMA-UHFFFAOYSA-N
1ER

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-07

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



1ER : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 -2.287 -1.427 1.395
2 C13 C C13 N N N 0 -2.628 -0.502 0.676
3 N N N N N N 0 -3.878 -0.0080 0.76
4 C12 C C12 N N N 0 -4.277 1.02 -0.031
5 C11 C C11 N N N 0 -3.431 1.582 -0.928
6 C10 C C10 N N N 0 -2.122 1.105 -1.052
7 C9 C C9 N N N 0 -1.708 0.058 -0.243
8 C8 C C8 N Y N 0 -0.328 -0.47 -0.343
9 C7 C C7 N Y N 0 -0.106 -1.771 -0.793
10 C6 C C6 N Y N 0 1.182 -2.255 -0.89
11 C5 C C5 N Y N 0 2.253 -1.452 -0.54
12 C14 C C14 N Y N 0 0.757 0.335 0.0070
13 C4 C C4 N Y N 0 2.04 -0.16 -0.093
14 C1 C C1 N N N 0 3.213 0.708 0.285
15 C3 C C3 N N N 0 3.228 1.958 -0.597
16 C2 C C2 N N N 0 3.089 1.121 1.753
17 C C C N N N 0 4.512 -0.074 0.083
18 H1 H H1 N N N 0 -5.285 1.397 0.056
19 H2 H H2 N N N 0 -3.769 2.399 -1.548
20 H3 H H3 N N N 0 -1.443 1.548 -1.766
21 H5 H H5 N N N 0 -0.942 -2.398 -1.066
22 H6 H H6 N N N 0 1.355 -3.263 -1.238
23 H7 H H7 N N N 0 3.26 -1.836 -0.617
24 H8 H H8 N N N 0 0.592 1.345 0.352
25 H9 H H9 N N N 0 2.302 2.515 -0.454
26 H10 H H10 N N N 0 4.076 2.585 -0.324
27 H11 H H11 N N N 0 3.316 1.663 -1.643
28 H12 H H12 N N N 0 3.078 0.23 2.382
29 H13 H H13 N N N 0 3.937 1.749 2.026
30 H14 H H14 N N N 0 2.163 1.678 1.897
31 H15 H H15 N N N 0 4.601 -0.369 -0.962
32 H16 H H16 N N N 0 5.36 0.553 0.357
33 H17 H H17 N N N 0 4.502 -0.965 0.712
34 H4 H H4 N N N 0 -4.503 -0.393 1.394



1ER : 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 C6 C5 C C doub 1.38 N Y
2 C6 C7 C C sing 1.38 N Y
3 C5 C4 C C sing 1.38 N Y
4 C7 C8 C C doub 1.39 N Y
5 O C13 O C doub 1.22 N N
6 C2 C1 C C sing 1.53 N N
7 C4 C14 C C doub 1.38 N Y
8 C4 C1 C C sing 1.51 N N
9 C8 C14 C C sing 1.4 N Y
10 C8 C9 C C sing 1.48 N N
11 C13 C9 C C sing 1.42 N N
12 C13 N C N sing 1.35 N N
13 C1 C C C sing 1.53 N N
14 C1 C3 C C sing 1.53 N N
15 C9 C10 C C doub 1.39 N N
16 N C12 N C sing 1.36 N N
17 C10 C11 C C sing 1.4 N N
18 C12 C11 C C doub 1.36 N N
19 C12 H1 C H sing 1.08 N N
20 C11 H2 C H sing 1.08 N N
21 C10 H3 C H sing 1.08 N N
22 C7 H5 C H sing 1.08 N N
23 C6 H6 C H sing 1.08 N N
24 C5 H7 C H sing 1.08 N N
25 C14 H8 C H sing 1.08 N N
26 C3 H9 C H sing 1.09 N N
27 C3 H10 C H sing 1.09 N N
28 C3 H11 C H sing 1.09 N N
29 C2 H12 C H sing 1.09 N N
30 C2 H13 C H sing 1.09 N N
31 C2 H14 C H sing 1.09 N N
32 C H15 C H sing 1.09 N N
33 C H16 C H sing 1.09 N N
34 C H17 C H sing 1.09 N N
35 N H4 N H sing 0.97 N N



1ER : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1ER 4ih7 Open in New Window Bound ligand 2 1