Chemical Components in the PDB

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BBW : Summary

Code

BBW

One-letter code

X

Molecule name

7-methylquinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 7-methylquinazolin-4-amine

Formula

C9 H9 N3

Formal charge

0

Molecular weight

159.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2c(N)ncnc2c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)ncnc2N
Canonical SMILES CACTVS 3.385 Cc1ccc2c(N)ncnc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)ncnc2N

IUPAC InChI

InChI=1S/C9H9N3/c1-6-2-3-7-8(4-6)11-5-12-9(7)10/h2-5H,1H3,(H2,10,11,12)

IUPAC InChI key

PTMKZYCUJHQJBN-UHFFFAOYSA-N
BBW

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-23

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned



BBW : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N2 N N N 0 2.353 -1.903 -0.003
2 C1 C C8 N Y N 0 1.801 -0.64 -0.002
3 C2 C C2 N Y N 0 0.395 -0.461 0.0
4 C3 C C1 N Y N 0 -0.492 -1.542 0.002
5 N2 N N1 N Y N 0 2.569 0.441 0.001
6 C4 C C7 N Y N 0 2.051 1.658 0.002
7 N3 N N N Y N 0 0.759 1.884 0.0
8 C5 C C3 N Y N 0 -0.11 0.862 0.001
9 C6 C C4 N Y N 0 -1.496 1.067 -0.002
10 C7 C C5 N Y N 0 -2.335 -0.008 0.0
11 C8 C C6 N N N 0 -3.826 0.214 -0.003
12 C9 C C N Y N 0 -1.836 -1.307 0.005
13 H1 H H1 N N N 0 1.778 -2.684 -0.002
14 H2 H H2 N N N 0 3.317 -2.01 -0.009
15 H3 H H3 N N N 0 -0.117 -2.554 0.001
16 H4 H H4 N N N 0 2.722 2.505 0.005
17 H5 H H5 N N N 0 -1.898 2.069 -0.004
18 H6 H H6 N N N 0 -4.184 0.265 -1.031
19 H7 H H7 N N N 0 -4.317 -0.611 0.512
20 H8 H H8 N N N 0 -4.055 1.149 0.508
21 H9 H H9 N N N 0 -2.523 -2.141 0.006



BBW : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N3 C4 N C doub 1.31 N Y
2 N3 C5 N C sing 1.34 N Y
3 C4 N2 C N sing 1.32 N Y
4 C6 C5 C C doub 1.4 N Y
5 C6 C7 C C sing 1.36 N Y
6 C8 C7 C C sing 1.51 N N
7 C5 C2 C C sing 1.42 N Y
8 C7 C9 C C doub 1.39 N Y
9 N2 C1 N C doub 1.33 N Y
10 C2 C1 C C sing 1.42 N Y
11 C2 C3 C C doub 1.4 N Y
12 C1 N1 C N sing 1.38 N N
13 C9 C3 C C sing 1.36 N Y
14 N1 H1 N H sing 0.97 N N
15 N1 H2 N H sing 0.97 N N
16 C3 H3 C H sing 1.08 N N
17 C4 H4 C H sing 1.08 N N
18 C6 H5 C H sing 1.08 N N
19 C8 H6 C H sing 1.09 N N
20 C8 H7 C H sing 1.09 N N
21 C8 H8 C H sing 1.09 N N
22 C9 H9 C H sing 1.08 N N



BBW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BBW 5aqq Open in New Window Bound ligand 3 1