Chemical Components in the PDB

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M1A : Summary

Code

M1A

One-letter code

X

Molecule name

6-AMINO-1-METHYLPURINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-1-methyl-9H-purin-1-ium
OpenEye OEToolkits 1.5.0 1-methyl-9H-purin-1-ium-6-amine

Formula

C6 H8 N5

Formal charge

1

Molecular weight

150.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c[n+](c(c2ncnc12)N)C
SMILES CACTVS 3.341 C[n+]1cnc2[nH]cnc2c1N
SMILES OpenEye OEToolkits 1.5.0 C[n+]1cnc2c(c1N)nc[nH]2
Canonical SMILES CACTVS 3.341 C[n+]1cnc2[nH]cnc2c1N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[n+]1cnc2c(c1N)nc[nH]2

IUPAC InChI

InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1

IUPAC InChI key

DYGBIJOMQSXREB-UHFFFAOYSA-O
M1A

wwPDB Information

Atom count

19 (11 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



M1A : 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 N9 N N9 N Y N 0 -2.396 0.744 -0.002
2 C8 C C8 N Y N 0 -2.734 -0.577 0.001
3 N7 N N7 N Y N 0 -1.658 -1.31 0.004
4 C5 C C5 N Y N 0 -0.566 -0.509 0.003
5 C6 C C6 N Y N 0 0.822 -0.73 -0.001
6 N6 N N6 N N N 0 1.334 -2.016 -0.005
7 N1 N N1 N Y N 1 1.631 0.324 0.002
8 C2 C C2 N Y N 0 1.151 1.555 -0.001
9 N3 N N3 N Y N 0 -0.141 1.809 -0.002
10 C4 C C4 N Y N 0 -1.026 0.819 -0.001
11 CN1 C CN1 N N N 0 3.081 0.118 0.004
12 HN9 H HN9 N N N 0 -3.012 1.493 -0.004
13 H8 H H8 N N N 0 -3.744 -0.958 0.002
14 HN61 H 1HN6 N N N 0 0.733 -2.777 -0.005
15 HN62 H 2HN6 N N N 0 2.294 -2.155 -0.008
16 H2 H H2 N N N 0 1.844 2.383 -0.002
17 H11 H 1H1 N N N 0 3.44 0.069 1.032
18 H12 H 2H1 N N N 0 3.316 -0.816 -0.508
19 H13 H 3H1 N N N 0 3.567 0.947 -0.512



M1A : 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 N9 C8 N C sing 1.36 N Y
2 N9 C4 N C sing 1.37 N Y
3 N9 HN9 N H sing 0.97 N N
4 C8 N7 C N doub 1.3 N Y
5 C8 H8 C H sing 1.08 N N
6 N7 C5 N C sing 1.35 N Y
7 C5 C6 C C sing 1.41 N Y
8 C5 C4 C C doub 1.41 N Y
9 C6 N6 C N sing 1.38 N N
10 C6 N1 C N doub 1.33 N Y
11 N6 HN61 N H sing 0.97 N N
12 N6 HN62 N H sing 0.97 N N
13 N1 C2 N C sing 1.32 N Y
14 N1 CN1 N C sing 1.46 N N
15 C2 N3 C N doub 1.32 N Y
16 C2 H2 C H sing 1.08 N N
17 N3 C4 N C sing 1.33 N Y
18 CN1 H11 C H sing 1.09 N N
19 CN1 H12 C H sing 1.09 N N
20 CN1 H13 C H sing 1.09 N N



M1A : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
M1A 1b42 Open in New Window Bound ligand 1 1
M1A 7a1v Open in New Window Bound ligand 1 1