Chemical Components in the PDB

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HPA : Summary

Code

HPA

One-letter code

X

Molecule name

HYPOXANTHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,7-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 1,7-dihydropurin-6-one

Formula

C5 H4 N4 O

Formal charge

0

Molecular weight

136.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(N=CN1)ncn2
SMILES CACTVS 3.341 O=C1NC=Nc2nc[nH]c12
SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)N=CNC2=O
Canonical SMILES CACTVS 3.341 O=C1NC=Nc2nc[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)N=CNC2=O

IUPAC InChI

InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

IUPAC InChI key

FDGQSTZJBFJUBT-UHFFFAOYSA-N
HPA

wwPDB Information

Atom count

14 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



HPA : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N Y N 0 1.492 0.0 1.574
2 C4 C C4 N Y N 0 0.855 0.0 -0.644
3 C5 C C5 N Y N 0 -0.489 -0.0050 -0.266
4 C6 C C6 N Y N 0 -0.81 0.0 1.104
5 C8 C C8 N Y N 0 -0.335 0.0 -2.455
6 H2 H H2 N N N 0 2.284 0.0 2.308
7 H8 H H8 N N N 0 -0.597 0.0010 -3.502
8 HN1 H HN1 N N N 0 0.0080 0.0 2.949
9 HN7 H HN7 N N N 0 -2.186 0.0 -1.511
10 N1 N N1 N Y N 0 0.203 0.0 1.999
11 N3 N N3 N Y N 0 1.807 0.0 0.311
12 N7 N N7 N Y N 0 -1.219 0.0 -1.435
13 N9 N N9 N Y N 0 0.884 0.0 -1.987
14 O6 O O6 N N N 0 -1.972 0.0010 1.475



HPA : 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 N1 C2 N C sing 1.36 N Y
2 N1 C6 N C sing 1.35 N Y
3 N1 HN1 N H sing 0.97 N N
4 C2 N3 C N doub 1.3 N Y
5 C2 H2 C H sing 1.08 N N
6 N3 C4 N C sing 1.35 N Y
7 C4 C5 C C doub 1.4 N Y
8 C4 N9 C N sing 1.34 N Y
9 C5 C6 C C sing 1.41 N Y
10 C5 N7 C N sing 1.38 N Y
11 C6 O6 C O doub 1.22 N N
12 N7 C8 N C sing 1.35 N Y
13 N7 HN7 N H sing 0.97 N N
14 C8 N9 C N doub 1.31 N Y
15 C8 H8 C H sing 1.08 N N



HPA : Used in PDB Entries

Total Number of PDB Entries: 51
Ligand Code PDB Entry ID Type Total Distinct
HPA 1a9q Open in New Window Bound ligand 1 1
HPA 1a9r Open in New Window Bound ligand 1 1
HPA 1a9t Open in New Window Bound ligand 1 1
HPA 1bdh Open in New Window Bound ligand 1 1
HPA 1bdi Open in New Window Bound ligand 1 1
HPA 1jfs Open in New Window Bound ligand 1 1
HPA 1jft Open in New Window Bound ligand 1 1
HPA 1jh9 Open in New Window Bound ligand 1 1
HPA 1pnr Open in New Window Bound ligand 1 1
HPA 1qp0 Open in New Window Bound ligand 1 1
HPA 1qp4 Open in New Window Bound ligand 1 1
HPA 1qp7 Open in New Window Bound ligand 1 1
HPA 1qpz Open in New Window Bound ligand 1 1
HPA 1qqa Open in New Window Bound ligand 1 1
HPA 1qqb Open in New Window Bound ligand 1 1
HPA 1vfn Open in New Window Bound ligand 1 1
HPA 1vpw Open in New Window Bound ligand 1 1
HPA 1zay Open in New Window Bound ligand 1 1
HPA 2ees Open in New Window Bound ligand 1 1
HPA 2eet Open in New Window Bound ligand 1 1
HPA 2eeu Open in New Window Bound ligand 1 1
HPA 2eev Open in New Window Bound ligand 1 1
HPA 2eew Open in New Window Bound ligand 1 1
HPA 2pud Open in New Window Bound ligand 1 1
HPA 2pug Open in New Window Bound ligand 1 1
HPA 2w3r Open in New Window Bound ligand 4 1
HPA 2w55 Open in New Window Bound ligand 4 1
HPA 3enz Open in New Window Bound ligand 6 1
HPA 3fnq Open in New Window Bound ligand 3 1
HPA 3lba Open in New Window Bound ligand 1 1
HPA 3nrz Open in New Window Bound ligand 2 1
HPA 3ozb Open in New Window Bound ligand 6 1
HPA 3ozf Open in New Window Bound ligand 4 1
HPA 3pan Open in New Window Bound ligand 2 1
HPA 3scz Open in New Window Bound ligand 2 1
HPA 4dab Open in New Window Bound ligand 1 1
HPA 4fe5 Open in New Window Bound ligand 1 1
HPA 4fej Open in New Window Bound ligand 1 1
HPA 4fel Open in New Window Bound ligand 1 1
HPA 4fen Open in New Window Bound ligand 1 1
HPA 4nyd Open in New Window Bound ligand 1 1
HPA 4uc0 Open in New Window Bound ligand 1 1
HPA 5c7u Open in New Window Bound ligand 1 1
HPA 5c7w Open in New Window Bound ligand 1 1
HPA 5ifk Open in New Window Bound ligand 3 1
HPA 5mx4 Open in New Window Bound ligand 1 1
HPA 5mx6 Open in New Window Bound ligand 6 1
HPA 5mx8 Open in New Window Bound ligand 1 1
HPA 5tbu Open in New Window Bound ligand 1 1
HPA 6hgq Open in New Window Bound ligand 4 1
HPA 6ii7 Open in New Window Bound ligand 1 1