Chemical Components in the PDB

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GTQ : Summary

Code

GTQ

One-letter code

X

Molecule name

2,5-dihydroxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 2,5-dihydroxybenzoic acid
OpenEye OEToolkits 1.6.1 2,5-dihydroxybenzoic acid

Formula

C7 H6 O4

Formal charge

0

Molecular weight

154.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)c1cc(O)ccc1O
SMILES CACTVS 3.352 OC(=O)c1cc(O)ccc1O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1O)C(=O)O)O
Canonical SMILES CACTVS 3.352 OC(=O)c1cc(O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1O)C(=O)O)O

IUPAC InChI

InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

IUPAC InChI key

WXTMDXOMEHJXQO-UHFFFAOYSA-N
GTQ

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



GTQ : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAA O OAA N N N 0 -1.948 -2.043 -0.0080
2 OAB O OAB N N N 0 -2.729 0.035 0.013
3 OAC O OAC N N N 0 3.06 -1.293 0.021
4 OAD O OAD N N N 0 -1.283 2.076 0.0090
5 CAE C CAE N Y N 0 2.163 0.911 0.02
6 CAF C CAF N Y N 0 1.073 1.759 0.016
7 CAG C CAG N Y N 0 0.705 -0.999 0.0080
8 CAH C CAH N N N 0 -1.768 -0.708 0.0070
9 CAI C CAI N Y N 0 1.98 -0.466 0.016
10 CAJ C CAJ N Y N 0 -0.213 1.241 0.013
11 CAK C CAK N Y N 0 -0.404 -0.148 0.015
12 HOAA H HOAA N N N 0 -2.86 -2.363 -0.013
13 HOAC H HOAC N N N 0 3.377 -1.531 -0.861
14 HOAD H HOAD N N N 0 -1.591 2.316 -0.875
15 HAE H HAE N N N 0 3.162 1.321 0.021
16 HAF H HAF N N N 0 1.223 2.829 0.015
17 HAG H HAG N N N 0 0.565 -2.069 -0.0040



GTQ : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAH OAA C O sing 1.35 N N
2 OAA HOAA O H sing 0.97 N N
3 OAB CAH O C doub 1.21 N N
4 OAC CAI O C sing 1.36 N N
5 OAC HOAC O H sing 0.97 N N
6 CAJ OAD C O sing 1.36 N N
7 OAD HOAD O H sing 0.97 N N
8 CAI CAE C C doub 1.39 N Y
9 CAE CAF C C sing 1.38 N Y
10 CAE HAE C H sing 1.08 N N
11 CAJ CAF C C doub 1.39 N Y
12 CAF HAF C H sing 1.08 N N
13 CAG CAK C C doub 1.4 N Y
14 CAG CAI C C sing 1.38 N Y
15 CAG HAG C H sing 1.08 N N
16 CAH CAK C C sing 1.47 N N
17 CAK CAJ C C sing 1.4 N Y



GTQ : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
GTQ 3jut Open in New Window Bound ligand 2 1
GTQ 3nl1 Open in New Window Bound ligand 1 1
GTQ 3nw4 Open in New Window Bound ligand 1 1
GTQ 4e3d Open in New Window Bound ligand 2 1
GTQ 4fag Open in New Window Bound ligand 1 1
GTQ 7bpc Open in New Window Bound ligand 3 1