Chemical Components in the PDB

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8IB : Summary

Code

8IB

One-letter code

X

Molecule name

2-Hydroxyterephthalic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-oxidanylterephthalic acid

Formula

C8 H6 O5

Formal charge

0

Molecular weight

182.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(C(O)=O)c(O)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(C(O)=O)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

IUPAC InChI key

CDOWNLMZVKJRSC-UHFFFAOYSA-N
8IB

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-19

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



8IB : 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 C1 C C1 N Y N 0 0.887 1.339 -0.004
2 C2 C C2 N Y N 0 -0.487 1.418 -0.005
3 C3 C C3 N Y N 0 -1.256 0.252 0.005
4 C4 C C4 N Y N 0 -0.627 -1.0 0.015
5 C5 C C5 N Y N 0 0.757 -1.076 0.015
6 C6 C C6 N Y N 0 1.518 0.092 0.006
7 C7 C C7 N N N 0 2.995 0.011 0.001
8 O1 O O1 N N N 0 3.731 1.139 -0.014
9 O2 O O2 N N N 0 3.544 -1.072 0.009
10 O3 O O3 N N N 0 -1.37 -2.135 0.024
11 C8 C C8 N N N 0 -2.73 0.338 0.004
12 O4 O O4 N N N 0 -3.398 -0.677 0.013
13 O5 O O5 N N N 0 -3.335 1.542 -0.005
14 H1 H H1 N N N 0 1.479 2.242 -0.016
15 H2 H H2 N N N 0 -0.972 2.384 -0.012
16 H3 H H3 N N N 0 1.246 -2.039 0.023
17 H5 H H4 N N N 0 4.692 1.036 -0.016
18 H4 H H5 N N N 0 -1.586 -2.471 -0.856
19 H6 H H6 N N N 0 -4.301 1.548 -0.004



8IB : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 C8 O C doub 1.22 N N
2 C2 C1 C C doub 1.38 N Y
3 C2 C3 C C sing 1.4 N Y
4 C1 C6 C C sing 1.4 N Y
5 C8 C3 C C sing 1.48 N N
6 C8 O5 C O sing 1.35 N N
7 C3 C4 C C doub 1.4 N Y
8 O2 C7 O C doub 1.21 N N
9 C6 C7 C C sing 1.48 N N
10 C6 C5 C C doub 1.39 N Y
11 C7 O1 C O sing 1.35 N N
12 C4 C5 C C sing 1.39 N Y
13 C4 O3 C O sing 1.36 N N
14 C1 H1 C H sing 1.08 N N
15 C2 H2 C H sing 1.08 N N
16 C5 H3 C H sing 1.08 N N
17 O1 H5 O H sing 0.97 N N
18 O3 H4 O H sing 0.97 N N
19 O5 H6 O H sing 0.97 N N



8IB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8IB 7q06 Open in New Window Bound ligand 3 1