Chemical Components in the PDB

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NQ : Summary

Code

NQ

One-letter code

X

Molecule name

2-HYDROXYNAPHTHOQUINONE

Synonyms

2-HYDROXY-1,4-NAPHTHOQUINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxynaphthalene-1,4-dione
OpenEye OEToolkits 1.5.0 2-hydroxynaphthalene-1,4-dione

Formula

C10 H6 O3

Formal charge

0

Molecular weight

174.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)C(=O)C(O)=C2
SMILES CACTVS 3.341 OC1=CC(=O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)C=C(C2=O)O
Canonical SMILES CACTVS 3.341 OC1=CC(=O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)C=C(C2=O)O

IUPAC InChI

InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H

IUPAC InChI key

CSFWPUWCSPOLJW-UHFFFAOYSA-N
NQ

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

2005-08-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



NQ : 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 OAB O OAB N N N 0 1.288 -2.281 -0.0060
2 CAK C CAK N N N 0 0.977 -1.108 -0.0030
3 CAM C CAM N Y N 0 -0.449 -0.716 0.0020
4 CAG C CAG N Y N 0 -1.452 -1.679 0.0030
5 CAE C CAE N Y N 0 -2.782 -1.287 0.0020
6 CAD C CAD N Y N 0 -3.116 0.054 0.0
7 CAF C CAF N Y N 0 -2.126 1.025 -0.0010
8 CAL C CAL N Y N 0 -0.789 0.648 0.0
9 CAJ C CAJ N N N 0 0.286 1.667 0.0
10 OAA O OAA N N N 0 0.0030 2.849 -0.0020
11 CAH C CAH N N N 0 1.69 1.248 0.0
12 CAI C CAI N N N 0 2.024 -0.059 0.0020
13 OAC O OAC N N N 0 3.329 -0.417 0.0030
14 HAG H HAG N N N 0 -1.197 -2.728 0.0050
15 HAE H HAE N N N 0 -3.561 -2.034 0.0030
16 HAD H HAD N N N 0 -4.155 0.348 -0.0010
17 HAF H HAF N N N 0 -2.393 2.071 -0.0020
18 HAH H HAH N N N 0 2.469 1.996 0.0
19 HAC H HAC N N N 0 3.844 0.402 0.0030



NQ : 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 OAB CAK O C doub 1.21 N N
2 CAK CAM C C sing 1.48 N N
3 CAK CAI C C sing 1.48 N N
4 CAM CAG C C sing 1.39 N Y
5 CAM CAL C C doub 1.41 N Y
6 CAG CAE C C doub 1.39 N Y
7 CAG HAG C H sing 1.08 N N
8 CAE CAD C C sing 1.38 N Y
9 CAE HAE C H sing 1.08 N N
10 CAD CAF C C doub 1.39 N Y
11 CAD HAD C H sing 1.08 N N
12 CAF CAL C C sing 1.39 N Y
13 CAF HAF C H sing 1.08 N N
14 CAL CAJ C C sing 1.48 N N
15 CAJ OAA C O doub 1.22 N N
16 CAJ CAH C C sing 1.47 N N
17 CAH CAI C C doub 1.35 N N
18 CAH HAH C H sing 1.08 N N
19 CAI OAC C O sing 1.35 N N
20 OAC HAC O H sing 0.97 N N



NQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NQ 2d0e Open in New Window Bound ligand 2 1