Chemical Components in the PDB

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AZ1 : Summary

Code

AZ1

One-letter code

X

Molecule name

AZELAIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 nonanedioic acid
OpenEye OEToolkits 1.5.0 nonanedioic acid

Formula

C9 H16 O4

Formal charge

0

Molecular weight

188.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCCC(=O)O)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCC(=O)O)CCCC(=O)O

IUPAC InChI

InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

IUPAC InChI key

BDJRBEYXGGNYIS-UHFFFAOYSA-N
AZ1

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AZ1 : Atoms of Molecule

Total Number of Atoms: 29
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 0.153 0.0 4.978
2 C2 C C2 N N N 0 -0.716 0.0 3.747
3 C3 C C3 N N N 0 0.167 0.0 2.498
4 C4 C C4 N N N 0 -0.716 0.0 1.249
5 C5 C C5 N N N 0 0.167 0.0 0.0
6 C6 C C6 N N N 0 -0.715 0.0 -1.249
7 C7 C C7 N N N 0 0.167 0.0 -2.498
8 C8 C C8 N N N 0 -0.715 0.0 -3.747
9 C9 C C9 N N N 0 0.154 0.0 -4.978
10 O1 O O1 N N N 0 -0.407 0.0 6.197
11 O2 O O2 N N N 0 1.357 0.0 4.867
12 O3 O O3 N N N 0 1.357 0.0 -4.867
13 O4 O O4 N N N 0 -0.407 0.0 -6.197
14 H21 H 1H2 N N N 0 -1.345 0.89 3.747
15 H22 H 2H2 N N N 0 -1.345 -0.89 3.747
16 H31 H 1H3 N N N 0 0.796 -0.89 2.498
17 H32 H 2H3 N N N 0 0.796 0.89 2.498
18 H41 H 1H4 N N N 0 -1.345 0.89 1.249
19 H42 H 2H4 N N N 0 -1.345 -0.89 1.249
20 H51 H 1H5 N N N 0 0.796 -0.89 0.0
21 H52 H 2H5 N N N 0 0.796 0.89 0.0
22 H61 H 1H6 N N N 0 -1.345 0.89 -1.249
23 H62 H 2H6 N N N 0 -1.345 -0.89 -1.249
24 H71 H 1H7 N N N 0 0.796 -0.89 -2.498
25 H72 H 2H7 N N N 0 0.796 0.89 -2.498
26 H81 H 1H8 N N N 0 -1.345 0.89 -3.747
27 H82 H 2H8 N N N 0 -1.345 -0.89 -3.747
28 HO1 H HO1 N N N 0 0.15 0.0 6.986
29 HO4 H HO4 N N N 0 0.15 0.0 -6.986



AZ1 : Chemical Bonds

Total Number of Bonds: 28
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 sing 1.34 N N
3 C1 O2 C O doub 1.21 N N
4 C2 C3 C C sing 1.53 N N
5 C2 H21 C H sing 1.09 N N
6 C2 H22 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C4 C5 C C sing 1.53 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C5 C6 C C sing 1.53 N N
14 C5 H51 C H sing 1.09 N N
15 C5 H52 C H sing 1.09 N N
16 C6 C7 C C sing 1.53 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C7 C8 C C sing 1.53 N N
20 C7 H71 C H sing 1.09 N N
21 C7 H72 C H sing 1.09 N N
22 C8 C9 C C sing 1.51 N N
23 C8 H81 C H sing 1.09 N N
24 C8 H82 C H sing 1.09 N N
25 C9 O3 C O doub 1.21 N N
26 C9 O4 C O sing 1.34 N N
27 O1 HO1 O H sing 0.97 N N
28 O4 HO4 O H sing 0.97 N N



AZ1 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
AZ1 1tuf Open in New Window Bound ligand 2 1
AZ1 5izf Open in New Window Polymer component 1 1