Chemical Components in the PDB

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H1A : Summary

Code

H1A

One-letter code

X

Molecule name

2-ethyl-N-(2-hydroxyphenyl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-N-(2-hydroxyphenyl)butanamide
OpenEye OEToolkits 2.0.6 2-ethyl-~{N}-(2-hydroxyphenyl)butanamide

Formula

C12 H17 N O2

Formal charge

0

Molecular weight

207.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C(CC)CC)=O)c1c(cccc1)O
SMILES CACTVS 3.385 CCC(CC)C(=O)Nc1ccccc1O
SMILES OpenEye OEToolkits 2.0.6 CCC(CC)C(=O)Nc1ccccc1O
Canonical SMILES CACTVS 3.385 CCC(CC)C(=O)Nc1ccccc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(CC)C(=O)Nc1ccccc1O

IUPAC InChI

InChI=1S/C12H17NO2/c1-3-9(4-2)12(15)13-10-7-5-6-8-11(10)14/h5-9,14H,3-4H2,1-2H3,(H,13,15)

IUPAC InChI key

ZHIXKMXOQAKAKN-UHFFFAOYSA-N
H1A

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned



H1A : Atoms of Molecule

Total Number of Atoms: 32
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 -0.073 -0.626 -0.1
2 C4 C C1 N N N 0 3.295 0.983 0.25
3 C5 C C2 N N N 0 3.014 1.767 1.533
4 C6 C C3 N N N 0 0.935 0.264 -0.005
5 C7 C C4 N Y N 0 -1.399 -0.177 -0.166
6 C8 C C5 N Y N 0 -1.699 1.011 -0.815
7 C10 C C6 N Y N 0 -4.02 0.71 -0.298
8 C1 C C7 N N N 0 4.133 -1.69 -0.784
9 C2 C C8 N N N 0 2.743 -1.096 -1.021
10 C3 C C9 N N N 0 2.352 -0.22 0.17
11 O1 O O1 N N N 0 0.702 1.453 -0.061
12 C9 C C10 N Y N 0 -3.008 1.452 -0.88
13 C11 C C11 N Y N 0 -3.729 -0.478 0.346
14 C12 C C12 N Y N 0 -2.42 -0.926 0.415
15 O2 O O2 N N N 0 -2.132 -2.095 1.048
16 H1 H H1 N N N 0 0.119 -1.576 -0.126
17 H2 H H2 N N N 0 3.133 1.629 -0.613
18 H3 H H3 N N N 0 4.328 0.635 0.255
19 H4 H H4 N N N 0 3.257 1.148 2.397
20 H5 H H5 N N N 0 3.626 2.669 1.549
21 H6 H H6 N N N 0 1.96 2.042 1.568
22 H7 H H7 N N N 0 -0.911 1.593 -1.27
23 H8 H H8 N N N 0 -5.041 1.058 -0.35
24 H9 H H9 N N N 0 4.843 -0.886 -0.589
25 H10 H H10 N N N 0 4.099 -2.361 0.075
26 H11 H H11 N N N 0 4.446 -2.246 -1.667
27 H12 H H12 N N N 0 2.756 -0.491 -1.928
28 H13 H H13 N N N 0 2.017 -1.902 -1.133
29 H14 H H14 N N N 0 2.427 -0.801 1.089
30 H15 H H15 N N N 0 -3.24 2.377 -1.385
31 H16 H H16 N N N 0 -4.522 -1.057 0.796
32 H17 H H17 N N N 0 -1.938 -1.995 1.99



H1A : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C doub 1.38 N Y
2 C9 C10 C C sing 1.38 N Y
3 O1 C6 O C doub 1.21 N N
4 C8 C7 C C sing 1.39 N Y
5 C10 C11 C C doub 1.38 N Y
6 C6 N1 C N sing 1.35 N N
7 C6 C3 C C sing 1.51 N N
8 C4 C5 C C sing 1.53 N N
9 C4 C3 C C sing 1.53 N N
10 C7 N1 C N sing 1.4 N N
11 C7 C12 C C doub 1.39 N Y
12 C11 C12 C C sing 1.39 N Y
13 C2 C3 C C sing 1.53 N N
14 C2 C1 C C sing 1.53 N N
15 C12 O2 C O sing 1.36 N N
16 N1 H1 N H sing 0.97 N N
17 C4 H2 C H sing 1.09 N N
18 C4 H3 C H sing 1.09 N N
19 C5 H4 C H sing 1.09 N N
20 C5 H5 C H sing 1.09 N N
21 C5 H6 C H sing 1.09 N N
22 C8 H7 C H sing 1.08 N N
23 C10 H8 C H sing 1.08 N N
24 C1 H9 C H sing 1.09 N N
25 C1 H10 C H sing 1.09 N N
26 C1 H11 C H sing 1.09 N N
27 C2 H12 C H sing 1.09 N N
28 C2 H13 C H sing 1.09 N N
29 C3 H14 C H sing 1.09 N N
30 C9 H15 C H sing 1.08 N N
31 C11 H16 C H sing 1.08 N N
32 O2 H17 O H sing 0.97 N N



H1A : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
H1A 5qgj Open in New Window Bound ligand 1 1
H1A 7god Open in New Window Bound ligand 1 1