Chemical Components in the PDB

pdbe.org/chem
spacer

1EB : Summary

Code

1EB

One-letter code

X

Molecule name

N-(4-nitrophenyl)cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-nitrophenyl)cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 N-(4-nitrophenyl)cyclopropanecarboxamide

Formula

C10 H10 N2 O3

Formal charge

0

Molecular weight

206.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc([N+]([O-])=O)cc1)C2CC2
SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13)

IUPAC InChI key

PXCMXAOVWGQBSS-UHFFFAOYSA-N
1EB

wwPDB Information

Atom count

25 (15 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



1EB : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.181 -0.674 0.384
2 C10 C C10 N N N 0 -3.989 0.45 -0.153
3 C11 C C11 N N N 0 -4.986 -0.586 -0.677
4 C12 C C12 N N N 0 -4.91 -0.287 0.822
5 C2 C C2 N Y N 0 1.525 -0.978 0.296
6 C3 C C3 N Y N 0 2.446 0.021 0.039
7 C4 C C4 N Y N 0 2.024 1.327 -0.131
8 C5 C C5 N Y N 0 0.681 1.637 -0.043
9 C6 C C6 N Y N 0 -0.247 0.635 0.209
10 C8 C C8 N N N 0 -2.53 0.072 -0.152
11 H1 H H1 N N N 0 -0.538 -1.455 0.586
12 H10 H H10 N N N 0 -5.729 0.278 1.265
13 H2 H H2 N N N 0 1.858 -1.997 0.428
14 H3 H H3 N N N 0 2.745 2.105 -0.332
15 H4 H H4 N N N 0 0.352 2.658 -0.175
16 H5 H H5 N N N 0 -1.888 1.791 0.685
17 H6 H H6 N N N 0 -4.203 1.5 -0.351
18 H7 H H7 N N N 0 -5.857 -0.217 -1.219
19 H8 H H8 N N N 0 -4.587 -1.54 -1.021
20 H9 H H9 N N N 0 -4.46 -1.045 1.464
21 N13 N N13 N N N 1 3.886 -0.308 -0.055
22 N7 N N7 N N N 0 -1.608 0.946 0.298
23 O14 O O14 N N N -1 4.259 -1.457 0.095
24 O15 O O15 N N N 0 4.698 0.572 -0.281
25 O9 O O9 N N N 0 -2.185 -1.018 -0.557



1EB : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O15 N13 O N doub 1.22 N N
2 N13 O14 N O sing 1.22 N N
3 N13 C3 N C sing 1.48 N N
4 C4 C3 C C doub 1.38 N Y
5 C4 C5 C C sing 1.38 N Y
6 C3 C2 C C sing 1.38 N Y
7 C5 C6 C C doub 1.39 N Y
8 C2 C1 C C doub 1.38 N Y
9 C6 C1 C C sing 1.39 N Y
10 C6 N7 C N sing 1.4 N N
11 N7 C8 N C sing 1.35 N N
12 C8 O9 C O doub 1.21 N N
13 C8 C10 C C sing 1.51 N N
14 C10 C11 C C sing 1.53 N N
15 C10 C12 C C sing 1.53 N N
16 C11 C12 C C sing 1.53 N N
17 C1 H1 C H sing 1.08 N N
18 C2 H2 C H sing 1.08 N N
19 C4 H3 C H sing 1.08 N N
20 C5 H4 C H sing 1.08 N N
21 N7 H5 N H sing 0.97 N N
22 C10 H6 C H sing 1.09 N N
23 C11 H7 C H sing 1.09 N N
24 C11 H8 C H sing 1.09 N N
25 C12 H9 C H sing 1.09 N N
26 C12 H10 C H sing 1.09 N N



1EB : Used in PDB Entries

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