Chemical Components in the PDB

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KBQ : Summary

Code

KBQ

One-letter code

X

Molecule name

2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Formula

C6 H5 N3 O S

Formal charge

0

Molecular weight

167.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=S)Nc2[nH]ccc12
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1C(=O)NC(=S)N2
Canonical SMILES CACTVS 3.385 O=C1NC(=S)Nc2[nH]ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1C(=O)NC(=S)N2

IUPAC InChI

InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)

IUPAC InChI key

QCZHCRBHXAFBDJ-UHFFFAOYSA-N
KBQ

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned



KBQ : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 1.068 1.124 0.0
2 N3 N N2 N N N 0 0.542 -1.173 0.001
3 C4 C C1 N Y N 0 -0.812 -0.916 0.0
4 C5 C C2 N Y N 0 -1.24 0.41 0.006
5 C6 C C3 N N N 0 -0.237 1.473 0.0
6 C7 C C4 N Y N 0 -2.701 0.372 0.005
7 C8 C C5 N Y N 0 -3.048 -0.927 -0.002
8 C2 C C6 N N N 0 1.435 -0.168 0.001
9 N9 N N3 N Y N 0 -1.916 -1.701 -0.004
10 O6 O O1 N N N 0 -0.57 2.644 -0.005
11 S2 S S1 N N N 0 3.104 -0.55 0.0
12 H1 H H1 N N N 0 1.749 1.815 -0.004
13 H2 H H2 N N N 0 0.855 -2.091 -0.003
14 H3 H H3 N N N 0 -3.369 1.22 0.009
15 H4 H H4 N N N 0 -4.061 -1.301 -0.004
16 H5 H H5 N N N 0 -1.907 -2.671 -0.009



KBQ : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S2 C2 S C doub 1.71 N N
2 C2 N1 C N sing 1.34 N N
3 C2 N3 C N sing 1.34 N N
4 N1 C6 N C sing 1.35 N N
5 N3 C4 N C sing 1.38 N N
6 C6 O6 C O doub 1.22 N N
7 C6 C5 C C sing 1.46 N N
8 C4 C5 C C doub 1.39 N Y
9 C4 N9 C N sing 1.35 N Y
10 C5 C7 C C sing 1.46 N Y
11 N9 C8 N C sing 1.37 N Y
12 C7 C8 C C doub 1.34 N Y
13 N1 H1 N H sing 0.97 N N
14 N3 H2 N H sing 0.97 N N
15 C7 H3 C H sing 1.08 N N
16 C8 H4 C H sing 1.08 N N
17 N9 H5 N H sing 0.97 N N



KBQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KBQ 6rno Open in New Window Bound ligand 1 1