Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OOG : Summary

Code

OOG

One-letter code

X

Molecule name

2-OXOADIPIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 2-oxohexanedioic acid
OpenEye OEToolkits 1.7.6 2-oxidanylidenehexanedioic acid

Formula

C6 H8 O5

Formal charge

0

Molecular weight

160.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(=O)O)CCCC(=O)O
SMILES CACTVS 3.385 OC(=O)CCCC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)C(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CC(=O)C(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

IUPAC InChI key

FGSBNBBHOZHUBO-UHFFFAOYSA-N
OOG

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-21

Last modified at

2015-01-23

Status

Released

Obsoleted

Not Assigned



OOG : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 2.017 -0.805 0.0
2 C3 C C3 N N N 0 0.824 0.154 0.0
3 C4 C C4 N N N 0 -0.477 -0.651 0.0
4 C6 C C6 N N N 0 -3.041 -0.245 0.0
5 O4 O O4 N N N 0 -4.09 0.599 0.0
6 O3 O O3 N N N 0 -3.227 -1.443 0.0
7 C5 C C5 N N N 0 -1.651 0.294 0.0
8 C1 C C1 N N N 0 3.299 -0.013 0.0
9 O2 O O2 N N N 0 4.481 -0.649 0.0
10 O1 O O1 N N N 0 3.262 1.194 0.0
11 O5 O O5 N N Y 0 -1.466 1.487 0.0
12 H21C H H21C N N N 0 1.978 -1.434 0.89
13 H22C H H22C N N N 0 1.978 -1.434 -0.89
14 H31C H H31C N N N 0 0.863 0.782 0.89
15 H32C H H32C N N N 0 0.863 0.782 -0.89
16 H41C H H41C N N N 0 -0.516 -1.279 -0.89
17 H42C H H42C N N N 0 -0.516 -1.279 0.89
18 H4 H H4 N N N 0 -4.972 0.203 0.0
19 H2 H H2 N N N 0 5.275 -0.099 0.0



OOG : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C sing 1.53 N N
2 C2 C1 C C sing 1.51 N N
3 C3 C4 C C sing 1.53 N N
4 C4 C5 C C sing 1.51 N N
5 C6 O4 C O sing 1.35 N N
6 C6 O3 C O doub 1.21 N N
7 C6 C5 C C sing 1.49 N N
8 C5 O5 C O doub 1.21 N N
9 C1 O1 C O doub 1.21 N N
10 C1 O2 C O sing 1.34 N N
11 C2 H21C C H sing 1.09 N N
12 C2 H22C C H sing 1.09 N N
13 C3 H31C C H sing 1.09 N N
14 C3 H32C C H sing 1.09 N N
15 C4 H41C C H sing 1.09 N N
16 C4 H42C C H sing 1.09 N N
17 O4 H4 O H sing 0.97 N N
18 O2 H2 O H sing 0.97 N N



OOG : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
OOG 4ur8 Open in New Window Bound ligand 4 1
OOG 5d2k Open in New Window Bound ligand 2 1
OOG 5hwm Open in New Window Bound ligand 4 1
OOG 5oei Open in New Window Bound ligand 1 1
OOG 5v2z Open in New Window Bound ligand 1 1
OOG 6hnv Open in New Window Bound ligand 1 1
OOG 6w1h Open in New Window Bound ligand 1 1
OOG 6w1k Open in New Window Bound ligand 4 1