Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

W4S : Summary

Code

W4S

One-letter code

X

Molecule name

7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 7-methylpyrrolo[2,3-d]pyrimidin-4-amine

Formula

C7 H8 N4

Formal charge

0

Molecular weight

148.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn2ccc1c(ncnc12)N
SMILES CACTVS 3.385 Cn1ccc2c(N)ncnc12
SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1ncnc2N
Canonical SMILES CACTVS 3.385 Cn1ccc2c(N)ncnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1ncnc2N

IUPAC InChI

InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)

IUPAC InChI key

KSOREMDAQHJJKY-UHFFFAOYSA-N
W4S

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

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned



W4S : 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 C01 C C1 N N N 0 3.091 -0.698 -0.001
2 C03 C C2 N Y N 0 1.776 1.447 0.0
3 C04 C C3 N Y N 0 0.491 1.835 0.0
4 C05 C C4 N Y N 0 -0.318 0.617 0.0
5 C06 C C5 N Y N 0 -1.693 0.337 0.0
6 C09 C C6 N Y N 0 -1.191 -1.915 0.0
7 C11 C C7 N Y N 0 0.59 -0.458 0.0
8 N02 N N1 N Y N 0 1.848 0.078 0.0
9 N07 N N2 N N N 0 -2.625 1.359 0.0
10 N08 N N3 N Y N 0 -2.078 -0.936 0.0
11 N10 N N4 N Y N 0 0.106 -1.699 0.0
12 H011 H H1 N N N 0 3.4 -0.891 1.027
13 H012 H H2 N N N 0 2.928 -1.646 -0.515
14 H013 H H3 N N N 0 3.87 -0.136 -0.515
15 H031 H H4 N N N 0 2.626 2.113 -0.004
16 H041 H H5 N N N 0 0.125 2.851 0.001
17 H091 H H6 N N N 0 -1.546 -2.935 0.0
18 H071 H H7 N N N 0 -2.332 2.283 -0.001
19 H072 H H8 N N N 0 -3.573 1.151 -0.001



W4S : 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 C01 N02 C N sing 1.47 N N
2 C03 N02 C N sing 1.37 N Y
3 C03 C04 C C doub 1.34 N Y
4 N02 C11 N C sing 1.37 N Y
5 C04 C05 C C sing 1.46 N Y
6 C11 C05 C C doub 1.41 N Y
7 C11 N10 C N sing 1.33 N Y
8 C05 C06 C C sing 1.4 N Y
9 N10 C09 N C doub 1.31 N Y
10 C06 N08 C N doub 1.33 N Y
11 C06 N07 C N sing 1.38 N N
12 C09 N08 C N sing 1.32 N Y
13 C01 H011 C H sing 1.09 N N
14 C01 H012 C H sing 1.09 N N
15 C01 H013 C H sing 1.09 N N
16 C03 H031 C H sing 1.08 N N
17 C04 H041 C H sing 1.08 N N
18 C09 H091 C H sing 1.08 N N
19 N07 H071 N H sing 0.97 N N
20 N07 H072 N H sing 0.97 N N



W4S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
W4S 5rsb Open in New Window Bound ligand 1 1