Chemical Components in the PDB

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AAN : Summary

Code

AAN

One-letter code

X

Molecule name

2-(4-NITROPHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-nitrophenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-(4-nitrophenyl)ethanoic acid

Formula

C8 H7 N O4

Formal charge

0

Molecular weight

181.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1ccc(cc1)[N+]([O-])=O
SMILES CACTVS 3.341 OC(=O)Cc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC(=O)Cc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

IUPAC InChI key

YBADLXQNJCMBKR-UHFFFAOYSA-N
AAN

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AAN : Atoms of Molecule

Total Number of Atoms: 20
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 -0.009 0.287 3.226
2 C2 C C2 N N N 0 0.004 -0.994 2.433
3 C1' C C1' N Y N 0 0.007 -0.673 0.96
4 C2' C C2' N Y N 0 1.211 -0.517 0.293
5 C3' C C3' N Y N 0 1.226 -0.224 -1.051
6 C4' C C4' N Y N 0 0.013 -0.083 -1.748
7 N4' N N4' N N N 1 0.016 0.202 -3.062
8 O3' O O3' N N N 0 -1.036 0.323 -3.661
9 O4' O O4' N N N -1 1.072 0.341 -3.652
10 C5' C C5' N Y N 0 -1.202 -0.244 -1.061
11 C6' C C6' N Y N 0 -1.193 -0.542 0.282
12 O1 O O1 N N N 0 -0.015 1.351 2.654
13 O2 O O2 N N N 0 -0.014 0.246 4.567
14 H21 H 1H2 N N N 0 0.897 -1.566 2.682
15 H22 H 2H2 N N N 0 -0.882 -1.58 2.675
16 H2' H H2' N N N 0 2.142 -0.625 0.83
17 H3' H H3' N N N 0 2.166 -0.103 -1.57
18 H5' H H5' N N N 0 -2.139 -0.137 -1.587
19 H6' H H6' N N N 0 -2.126 -0.666 0.812
20 HO2 H HO2 N N N 0 -0.023 1.068 5.076



AAN : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 O1 C O doub 1.21 N N
3 C1 O2 C O sing 1.34 N N
4 C2 C1' C C sing 1.51 N N
5 C2 H21 C H sing 1.09 N N
6 C2 H22 C H sing 1.09 N N
7 C1' C2' C C doub 1.39 N Y
8 C1' C6' C C sing 1.38 N Y
9 C2' C3' C C sing 1.38 N Y
10 C2' H2' C H sing 1.08 N N
11 C3' C4' C C doub 1.41 N Y
12 C3' H3' C H sing 1.08 N N
13 C4' N4' C N sing 1.34 N N
14 C4' C5' C C sing 1.41 N Y
15 N4' O3' N O doub 1.22 N N
16 N4' O4' N O sing 1.22 N N
17 C5' C6' C C doub 1.38 N Y
18 C5' H5' C H sing 1.08 N N
19 C6' H6' C H sing 1.08 N N
20 O2 HO2 O H sing 0.97 N N



AAN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AAN 1ajn Open in New Window Bound ligand 1 1