Chemical Components in the PDB

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HH5 : Summary

Code

HH5

One-letter code

X

Molecule name

6-iodanyl-7~{H}-purin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-iodanyl-7~{H}-purin-2-amine

Formula

C5 H4 I N5

Formal charge

0

Molecular weight

261.023 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(I)c2[nH]cnc2n1
SMILES OpenEye OEToolkits 2.0.6 c1[nH]c2c(n1)nc(nc2I)N
Canonical SMILES CACTVS 3.385 Nc1nc(I)c2[nH]cnc2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1[nH]c2c(n1)nc(nc2I)N

IUPAC InChI

InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

IUPAC InChI key

CQYPNVKLVHHOSJ-UHFFFAOYSA-N
HH5

wwPDB Information

Atom count

15 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-06

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned



HH5 : 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 C4 C C1 N Y N 0 2.13 2.684 -0.001
2 C5 C C2 N Y N 0 2.429 0.536 0.001
3 N1 N N1 N N N 0 2.488 -3.026 -0.002
4 N2 N N2 N Y N 0 0.69 -1.534 -0.002
5 C3 C C3 N Y N 0 1.041 0.773 0.002
6 N3 N N3 N Y N 0 0.889 2.146 -0.004
7 C1 C C4 N Y N 0 2.003 -1.728 0.0
8 C2 C C5 N Y N 0 0.178 -0.313 0.0
9 I1 I I1 N N N 0 -1.897 -0.026 0.0
10 N4 N N4 N Y N 0 3.03 1.741 0.002
11 N5 N N5 N Y N 0 2.864 -0.725 0.002
12 H1 H H1 N N N 0 2.344 3.743 -0.004
13 H2 H H2 N N N 0 1.87 -3.775 -0.004
14 H3 H H3 N N N 0 3.444 -3.187 -0.001
15 H4 H H4 N N N 0 0.05 2.632 -0.01



HH5 : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C1 N C sing 1.39 N N
2 N5 C1 N C doub 1.32 N Y
3 N5 C5 N C sing 1.33 N Y
4 C1 N2 C N sing 1.33 N Y
5 N2 C2 N C doub 1.32 N Y
6 C5 N4 C N sing 1.35 N Y
7 C5 C3 C C doub 1.41 N Y
8 N4 C4 N C doub 1.3 N Y
9 C2 C3 C C sing 1.39 N Y
10 C2 I1 C I sing 2.09 N N
11 C3 N3 C N sing 1.38 N Y
12 C4 N3 C N sing 1.35 N Y
13 C4 H1 C H sing 1.08 N N
14 N1 H2 N H sing 0.97 N N
15 N1 H3 N H sing 0.97 N N
16 N3 H4 N H sing 0.97 N N



HH5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HH5 6q4e Open in New Window Bound ligand 1 1