Chemical Components in the PDB

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6GO : Summary

Code

6GO

One-letter code

X

Molecule name

6-O-methylguanine

Systematic names

ProgramVersionName
ACDLabs 10.04 6-methoxy-7H-purin-2-amine
OpenEye OEToolkits 1.5.0 6-methoxy-7H-purin-2-amine

Formula

C6 H7 N5 O

Formal charge

0

Molecular weight

165.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(OC)c2c(nc1N)ncn2
SMILES CACTVS 3.341 COc1nc(N)nc2nc[nH]c12
SMILES OpenEye OEToolkits 1.5.0 COc1c2c(nc[nH]2)nc(n1)N
Canonical SMILES CACTVS 3.341 COc1nc(N)nc2nc[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1c2c(nc[nH]2)nc(n1)N

IUPAC InChI

InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

IUPAC InChI key

BXJHWYVXLGLDMZ-UHFFFAOYSA-N
6GO

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



6GO : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C6A C C6A N N N 0 2.627 -2.096 -0.002
2 O6 O O6 N N N 0 1.202 -1.994 0.002
3 C6 C C6 N Y N 0 0.674 -0.746 0.003
4 N1 N N1 N Y N 0 1.463 0.323 0.0
5 C5 C C5 N Y N 0 -0.707 -0.558 0.001
6 N7 N N7 N Y N 0 -1.809 -1.39 -0.002
7 C8 C C8 N Y N 0 -2.905 -0.6 -0.003
8 N9 N N9 N Y N 0 -2.553 0.656 -0.001
9 C4 C C4 N Y N 0 -1.211 0.754 0.002
10 N3 N N3 N Y N 0 -0.347 1.774 0.004
11 C2 C C2 N Y N 0 0.955 1.549 0.0
12 N2 N N2 N N N 0 1.821 2.631 -0.003
13 H6A H H6A N N N 0 3.023 -1.61 -0.893
14 H6AA H H6AA N N N 0 3.029 -1.609 0.886
15 H6AB H H6AB N N N 0 2.916 -3.147 -0.002
16 H8 H H8 N N N 0 -3.925 -0.956 -0.005
17 HN2 H HN2 N N N 0 2.78 2.486 -0.006
18 HN2A H HN2A N N N 0 1.468 3.535 -0.003
19 HN7 H HN7 N N N 0 -1.798 -2.36 -0.003



6GO : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6 C6A O C sing 1.43 N N
2 C6A H6A C H sing 1.09 N N
3 C6A H6AA C H sing 1.09 N N
4 C6A H6AB C H sing 1.09 N N
5 O6 C6 O C sing 1.36 N N
6 C5 C6 C C doub 1.39 N Y
7 C6 N1 C N sing 1.33 N Y
8 N1 C2 N C doub 1.33 N Y
9 N7 C5 N C sing 1.38 N Y
10 C5 C4 C C sing 1.41 N Y
11 C8 N7 C N sing 1.35 N Y
12 C8 N9 C N doub 1.3 N Y
13 C8 H8 C H sing 1.08 N N
14 N9 C4 N C sing 1.35 N Y
15 C4 N3 C N doub 1.34 N Y
16 N3 C2 N C sing 1.32 N Y
17 C2 N2 C N sing 1.39 N N
18 N2 HN2 N H sing 0.97 N N
19 N2 HN2A N H sing 0.97 N N
20 N7 HN7 N H sing 0.97 N N



6GO : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
6GO 3fo6 Open in New Window Bound ligand 1 1
6GO 3ges Open in New Window Bound ligand 1 1
6GO 8ak7 Open in New Window Bound ligand 2 1