Chemical Components in the PDB

pdbe.org/chem
spacer

20N : Summary

Code

20N

One-letter code

X

Molecule name

N-[4-(acetylamino)phenyl]cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 N-(4-acetamidophenyl)cyclopropanecarboxamide

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(NC(=O)C)cc1)C2CC2
SMILES CACTVS 3.385 CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1ccc(cc1)NC(=O)C2CC2
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1ccc(cc1)NC(=O)C2CC2

IUPAC InChI

InChI=1S/C12H14N2O2/c1-8(15)13-10-4-6-11(7-5-10)14-12(16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,13,15)(H,14,16)

IUPAC InChI key

XJFJFROTOPBZCO-UHFFFAOYSA-N
20N

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned



20N : Atoms of Molecule

Total Number of Atoms: 30
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 5.693 0.278 -0.683
2 C10 C C10 N Y N 0 1.115 1.392 0.342
3 C12 C C12 N N N 0 -2.89 0.108 0.134
4 C14 C C14 N N N 0 -4.336 -0.309 0.212
5 C15 C C15 N N N 0 -5.353 0.514 -0.581
6 C16 C C16 N N N 0 -4.972 -0.891 -1.052
7 C2 C C2 N N N 0 4.261 -0.12 -0.432
8 C5 C C5 N Y N 0 2.079 0.392 0.369
9 C6 C C6 N Y N 0 1.7 -0.932 0.548
10 C7 C C7 N Y N 0 0.366 -1.255 0.695
11 C8 C C8 N Y N 0 -0.598 -0.255 0.663
12 C9 C C9 N Y N 0 -0.219 1.069 0.484
13 H1 H H1 N N N 0 5.763 0.798 -1.638
14 H10 H H10 N N N 0 -4.656 -0.717 1.171
15 H11 H H11 N N N 0 -6.342 0.648 -0.144
16 H12 H H12 N N N 0 -4.976 1.359 -1.158
17 H13 H H13 N N N 0 -4.345 -0.972 -1.94
18 H14 H H14 N N N 0 -5.711 -1.682 -0.925
19 H2 H H2 N N N 0 6.031 0.938 0.116
20 H3 H H3 N N N 0 6.319 -0.614 -0.707
21 H4 H H4 N N N 0 3.774 1.55 0.586
22 H5 H H5 N N N 0 2.45 -1.709 0.573
23 H6 H H6 N N N 0 0.071 -2.284 0.834
24 H7 H H7 N N N 0 -0.969 1.846 0.459
25 H8 H H8 N N N 0 1.41 2.422 0.203
26 H9 H H9 N N N 0 -2.214 -1.307 1.401
27 N11 N N11 N N N 0 -1.952 -0.583 0.811
28 N4 N N4 N N N 0 3.432 0.719 0.22
29 O13 O O13 N N N 0 -2.571 1.066 -0.538
30 O3 O O3 N N N 0 3.855 -1.196 -0.817



20N : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C15 C C sing 1.5300415 N N
2 C16 C14 C C sing 1.5300052 N N
3 C15 C14 C C sing 1.5298585 N N
4 C14 C12 C C sing 1.5069469 N N
5 C12 O13 C O doub 1.2128928 N N
6 C12 N11 C N sing 1.347462 N N
7 N11 C8 N C sing 1.4010011 N N
8 C8 C7 C C doub 1.3893596 N Y
9 C8 C9 C C sing 1.3887613 N Y
10 C7 C6 C C sing 1.3803964 N Y
11 C9 C10 C C doub 1.3798728 N Y
12 C6 C5 C C doub 1.3887613 N Y
13 C10 C5 C C sing 1.3892534 N Y
14 C5 N4 C N sing 1.3999068 N N
15 N4 C2 N C sing 1.3476892 N N
16 C2 O3 C O doub 1.2127807 N N
17 C2 C1 C C sing 1.5073252 N N
18 C1 H1 C H sing 1.0896444 N N
19 C1 H2 C H sing 1.0900666 N N
20 C1 H3 C H sing 1.0900073 N N
21 N4 H4 N H sing 0.9702994 N N
22 C6 H5 C H sing 1.0802102 N N
23 C7 H6 C H sing 1.0794383 N N
24 C9 H7 C H sing 1.0802102 N N
25 C10 H8 C H sing 1.0803916 N N
26 N11 H9 N H sing 0.9700103 N N
27 C14 H10 C H sing 1.0902041 N N
28 C15 H11 C H sing 1.0895164 N N
29 C15 H12 C H sing 1.0904509 N N
30 C16 H13 C H sing 1.0900614 N N
31 C16 H14 C H sing 1.0899224 N N



20N : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
20N 4lvb Open in New Window Bound ligand 2 1