Chemical Components in the PDB

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8HQ : Summary

Code

8HQ

One-letter code

X

Molecule name

8-hydroxyquinoline-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 8-hydroxyquinoline-4-carboxylic acid
OpenEye OEToolkits 1.9.2 8-oxidanylquinoline-4-carboxylic acid

Formula

C10 H7 N O3

Formal charge

0

Molecular weight

189.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c2cccc(O)c2ncc1
SMILES CACTVS 3.385 OC(=O)c1ccnc2c(O)cccc12
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(ccnc2c(c1)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccnc2c(O)cccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(ccnc2c(c1)O)C(=O)O

IUPAC InChI

InChI=1S/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14)

IUPAC InChI key

KPTUKANGPPVLMD-UHFFFAOYSA-N
8HQ

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-12

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



8HQ : Atoms of Molecule

Total Number of Atoms: 21
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 2.505 1.603 -0.112
2 OAA O OAA N N N 0 3.721 -0.243 0.092
3 OAC O OAC N N N 0 -3.558 -0.61 0.026
4 CAD C CAD N Y N 0 1.292 -1.771 -0.018
5 CAE C CAE N Y N 0 0.087 -2.469 -0.013
6 CAF C CAF N Y N 0 -2.472 1.497 0.032
7 CAG C CAG N Y N 0 -1.308 2.259 0.028
8 CAH C CAH N Y N 0 1.28 -0.382 -0.009
9 NAI N NAI N Y N 0 -1.069 -1.853 -0.001
10 CAK C CAK N Y N 0 -2.415 0.122 0.022
11 CAL C CAL N Y N 0 -0.081 1.664 0.015
12 CA0 C CA0 N N N 0 2.537 0.393 -0.014
13 CAM C CAM N Y N 0 0.018 0.268 0.004
14 CAN C CAN N Y N 0 -1.158 -0.522 0.008
15 HAA H HAA N N N 0 4.516 0.307 0.084
16 HAD H HAD N N N 0 2.23 -2.306 -0.024
17 HAE H HAE N N N 0 0.106 -3.549 -0.021
18 HAF H HAF N N N 0 -3.432 1.99 0.042
19 HAG H HAG N N N 0 -1.377 3.337 0.036
20 HAL H HAL N N N 0 0.813 2.27 0.011
21 HOC H HOC N N N 0 -3.897 -0.817 -0.856



8HQ : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAA CA0 O C sing 1.35 N N
2 OAB CA0 O C doub 1.21 N N
3 OAC CAK O C sing 1.36 N N
4 CAD CAE C C sing 1.39 N Y
5 CAD CAH C C doub 1.39 N Y
6 CAE NAI C N doub 1.31 N Y
7 CAF CAG C C doub 1.39 N Y
8 CAF CAK C C sing 1.38 N Y
9 CAG CAL C C sing 1.36 N Y
10 CAH CAM C C sing 1.42 N Y
11 CAH CA0 C C sing 1.48 N N
12 NAI CAN N C sing 1.33 N Y
13 CAK CAN C C doub 1.41 N Y
14 CAL CAM C C doub 1.4 N Y
15 CAM CAN C C sing 1.42 N Y
16 OAC HOC O H sing 0.97 N N
17 OAA HAA O H sing 0.97 N N
18 CAD HAD C H sing 1.08 N N
19 CAE HAE C H sing 1.08 N N
20 CAF HAF C H sing 1.08 N N
21 CAG HAG C H sing 1.08 N N
22 CAL HAL C H sing 1.08 N N



8HQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8HQ 4bis Open in New Window Bound ligand 2 1