Chemical Components in the PDB

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1L5 : Summary

Code

1L5

One-letter code

X

Molecule name

[(1E)-1-nitroprop-1-en-2-yl]benzene

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1E)-1-nitroprop-1-en-2-yl]benzene
OpenEye OEToolkits 1.7.6 [(E)-1-nitroprop-1-en-2-yl]benzene

Formula

C9 H9 N O2

Formal charge

0

Molecular weight

163.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)/C=C(/c1ccccc1)C
SMILES CACTVS 3.370 CC(=C[N](=O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(=CN(=O)=O)c1ccccc1
Canonical SMILES CACTVS 3.370 CC(=C/[N](=O)=O)\c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\N(=O)=O)/c1ccccc1

IUPAC InChI

InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+

IUPAC InChI key

KFNFMBKUWFTFAE-BQYQJAHWSA-N
1L5

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



1L5 : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -0.979 -1.644 0.74
2 C1 C C1 N N N 0 -0.465 -0.374 0.113
3 C2 C C2 N Y N 0 0.99 -0.122 0.041
4 C3 C C3 N Y N 0 1.805 -0.941 -0.741
5 C4 C C4 N Y N 0 3.162 -0.7 -0.804
6 C5 C C5 N Y N 0 3.715 0.35 -0.093
7 C6 C C6 N Y N 0 2.912 1.166 0.684
8 C7 C C7 N Y N 0 1.553 0.94 0.751
9 C8 C C8 N N N 0 -1.317 0.515 -0.378
10 H1 H H1 N N N 0 1.375 -1.761 -1.296
11 H2 H H2 N N N 0 3.794 -1.333 -1.409
12 H3 H H3 N N N 0 4.778 0.535 -0.146
13 H4 H H4 N N N 0 3.35 1.984 1.237
14 H5 H H5 N N N 0 0.927 1.58 1.354
15 H6 H H6 N N N 0 -0.949 1.369 -0.929
16 H7 H H7 N N N 0 -1.236 -1.457 1.782
17 H8 H H8 N N N 0 -1.865 -1.981 0.202
18 H9 H H9 N N N 0 -0.208 -2.413 0.688
19 N N N N N N 0 -2.772 0.338 -0.173
20 O O O N N N 0 -3.559 1.1 -0.705
21 O1 O O1 N N N 0 -3.182 -0.57 0.528



1L5 : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 N O N doub 1.22 N N
2 N O N O doub 1.22 N N
3 N C8 N C sing 1.48 N N
4 C8 C1 C C doub 1.33 E N
5 C3 C4 C C doub 1.38 N Y
6 C3 C2 C C sing 1.4 N Y
7 C1 C C C sing 1.51 N N
8 C1 C2 C C sing 1.48 N N
9 C4 C5 C C sing 1.38 N Y
10 C2 C7 C C doub 1.4 N Y
11 C5 C6 C C doub 1.38 N Y
12 C7 C6 C C sing 1.38 N Y
13 C3 H1 C H sing 1.08 N N
14 C4 H2 C H sing 1.08 N N
15 C5 H3 C H sing 1.08 N N
16 C6 H4 C H sing 1.08 N N
17 C7 H5 C H sing 1.08 N N
18 C8 H6 C H sing 1.08 N N
19 C H7 C H sing 1.09 N N
20 C H8 C H sing 1.09 N N
21 C H9 C H sing 1.09 N N



1L5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1L5 4jiq Open in New Window Bound ligand 1 1