Chemical Components in the PDB

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5HN : Summary

Code

5HN

One-letter code

X

Molecule name

5-hydroxypyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxypyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 5-oxidanylpyridine-3-carboxylic acid

Formula

C6 H5 N O3

Formal charge

0

Molecular weight

139.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cncc(O)c1
SMILES CACTVS 3.370 Oc1cncc(c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1c(cncc1O)C(=O)O
Canonical SMILES CACTVS 3.370 Oc1cncc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cncc1O)C(=O)O

IUPAC InChI

InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)

IUPAC InChI key

ATTDCVLRGFEHEO-UHFFFAOYSA-N
5HN

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



5HN : Atoms of Molecule

Total Number of Atoms: 15
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 2.919 -0.612 -0.017
2 CAH C CAH N N N 0 1.949 0.322 -0.001
3 OAB O OAB N N N 0 2.24 1.501 0.011
4 CAJ C CAJ N Y N 0 0.529 -0.088 0.004
5 CAF C CAF N Y N 0 -0.489 0.873 0.015
6 CAI C CAI N Y N 0 -1.806 0.435 0.019
7 OAC O OAC N N N 0 -2.829 1.33 0.029
8 CAD C CAD N Y N 0 -2.066 -0.929 0.012
9 NAG N NAG N Y N 0 -1.083 -1.808 0.001
10 CAE C CAE N Y N 0 0.182 -1.44 -0.009
11 H1 H H1 N N N 0 3.833 -0.295 -0.019
12 H2 H H2 N N N 0 -0.255 1.928 0.021
13 H3 H H3 N N N 0 -3.129 1.594 -0.851
14 H4 H H4 N N N 0 -3.089 -1.276 0.015
15 H5 H H5 N N N 0 0.957 -2.191 -0.022



5HN : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAB CAH O C doub 1.21 N N
2 OAA CAH O C sing 1.35 N N
3 CAH CAJ C C sing 1.48 N N
4 CAJ CAE C C doub 1.4 N Y
5 CAJ CAF C C sing 1.4 N Y
6 CAE NAG C N sing 1.32 N Y
7 CAF CAI C C doub 1.39 N Y
8 NAG CAD N C doub 1.32 N Y
9 CAI CAD C C sing 1.39 N Y
10 CAI OAC C O sing 1.36 N N
11 OAA H1 O H sing 0.97 N N
12 CAF H2 C H sing 1.08 N N
13 OAC H3 O H sing 0.97 N N
14 CAD H4 C H sing 1.08 N N
15 CAE H5 C H sing 1.08 N N



5HN : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
5HN 4h2q Open in New Window Bound ligand 1 1
5HN 4h2r Open in New Window Bound ligand 1 1
5HN 5hxi Open in New Window Bound ligand 1 1
5HN 5rst Open in New Window Bound ligand 1 1