Chemical Components in the PDB

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H26 : Summary

Code

H26

One-letter code

X

Molecule name

{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
OpenEye OEToolkits 1.5.0 2-[2-(6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid

Formula

C9 H13 N4 O5 P

Formal charge

0

Molecular weight

288.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1
SMILES CACTVS 3.341 O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)CCOCCn1cnc2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)

IUPAC InChI key

ARUATFPHVPUVFJ-UHFFFAOYSA-N
H26

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-04

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



H26 : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAD O OAD N N N 0 4.892 -1.644 -0.799
2 PAT P PAT N N N 0 5.192 -0.303 -0.25
3 OAE O OAE N N N 0 6.546 -0.369 0.618
4 OAC O OAC N N N 0 5.381 0.742 -1.461
5 CAJ C CAJ N N N 0 3.815 0.241 0.812
6 CAH C CAH N N N 0 2.506 0.185 0.021
7 OAN O OAN N N N 0 1.427 0.611 0.854
8 CAG C CAG N N N 0 0.152 0.595 0.207
9 CAI C CAI N N N 0 -0.923 1.068 1.188
10 N9 N N9 N Y N 0 -2.229 1.052 0.525
11 C8 C C8 N Y N 0 -2.835 2.108 -0.088
12 N7 N N7 N Y N 0 -3.986 1.737 -0.57
13 C4 C C4 N Y N 0 -3.062 -0.027 0.403
14 C5 C C5 N Y N 0 -4.185 0.427 -0.294
15 N3 N N3 N N N 0 -2.999 -1.307 0.796
16 C2 C C2 N N N 0 -3.966 -2.142 0.537
17 N1 N N1 N N N 0 -5.082 -1.768 -0.139
18 C6 C C6 N N N 0 -5.229 -0.493 -0.563
19 O6 O O6 N N N 0 -6.227 -0.147 -1.172
20 HOAE H HOAE N N N 0 7.322 -0.652 0.115
21 HOAC H HOAC N N N 0 5.581 1.644 -1.174
22 HAJ H HAJ N N N 0 3.743 -0.416 1.679
23 HAJA H HAJA N N N 0 3.994 1.263 1.145
24 HAH H HAH N N N 0 2.578 0.842 -0.846
25 HAHA H HAHA N N N 0 2.327 -0.838 -0.312
26 HAG H HAG N N N 0 0.175 1.261 -0.655
27 HAGA H HAGA N N N 0 -0.076 -0.418 -0.121
28 HAI H HAI N N N 0 -0.945 0.402 2.051
29 HAIA H HAIA N N N 0 -0.695 2.082 1.517
30 H8 H H8 N N N 0 -2.422 3.103 -0.163
31 H2 H H2 N N N 0 -3.875 -3.165 0.87
32 HN1 H HN1 N N N 0 -5.78 -2.418 -0.313



H26 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD PAT O P doub 1.48 N N
2 PAT OAE P O sing 1.61 N N
3 PAT OAC P O sing 1.61 N N
4 PAT CAJ P C sing 1.82 N N
5 CAJ CAH C C sing 1.53 N N
6 CAH OAN C O sing 1.43 N N
7 OAN CAG O C sing 1.43 N N
8 CAG CAI C C sing 1.53 N N
9 CAI N9 C N sing 1.46 N N
10 N9 C8 N C sing 1.36 N Y
11 N9 C4 N C sing 1.37 N Y
12 C8 N7 C N doub 1.3 N Y
13 N7 C5 N C sing 1.35 N Y
14 C4 C5 C C doub 1.4 N Y
15 C4 N3 C N sing 1.34 N N
16 C5 C6 C C sing 1.42 N N
17 N3 C2 N C doub 1.3 N N
18 C2 N1 C N sing 1.36 N N
19 N1 C6 N C sing 1.35 N N
20 C6 O6 C O doub 1.22 N N
21 OAE HOAE O H sing 0.97 N N
22 OAC HOAC O H sing 0.97 N N
23 CAJ HAJ C H sing 1.09 N N
24 CAJ HAJA C H sing 1.09 N N
25 CAH HAH C H sing 1.09 N N
26 CAH HAHA C H sing 1.09 N N
27 CAG HAG C H sing 1.09 N N
28 CAG HAGA C H sing 1.09 N N
29 CAI HAI C H sing 1.09 N N
30 CAI HAIA C H sing 1.09 N N
31 C8 H8 C H sing 1.08 N N
32 C2 H2 C H sing 1.08 N N
33 N1 HN1 N H sing 0.97 N N



H26 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H26 3ggc Open in New Window Bound ligand 2 1