Chemical Components in the PDB

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XZ6 : Summary

Code

XZ6

One-letter code

X

Molecule name

7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Formula

C8 H9 N2 O2 S

Formal charge

0

Molecular weight

197.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1csc2N=C(CO)CC(=O)[n]12
SMILES OpenEye OEToolkits 2.0.7 CC1=CSC2=[N]1C(=O)CC(=N2)CO
Canonical SMILES CACTVS 3.385 Cc1csc2N=C(CO)CC(=O)[n]12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CSC2=[N]1C(=O)CC(=N2)CO

IUPAC InChI

InChI=1S/C8H9N2O2S/c1-5-4-13-8-9-6(3-11)2-7(12)10(5)8/h4,11H,2-3H2,1H3

IUPAC InChI key

SALJLBCFMZAZLL-UHFFFAOYSA-N
XZ6

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-14

Last modified at

2024-02-09

Status

Released

Obsoleted

Not Assigned



XZ6 : Atoms of Molecule

Total Number of Atoms: 22
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
2 C4 C C1 N N N 0
3 C5 C C2 N N N 0
4 C6 C C3 N N N 0
5 C7 C C4 N N N 0
6 N N N2 N Y N 0
7 C C C5 N N N 0
8 O O O1 N N N 0
9 C1 C C6 N Y N 0
10 C2 C C7 N Y N 0
11 C3 C C8 N Y N 0
12 O1 O O2 N N N 0
13 S S S1 N Y N 0
14 H1 H H1 N N N 0
15 H2 H H2 N N N 0
16 H3 H H3 N N N 0
17 H4 H H4 N N N 0
18 H5 H H5 N N N 0
19 H6 H H6 N N N 0
20 H7 H H7 N N N 0
21 H8 H H8 N N N 0
22 H9 H H9 N N N 0



XZ6 : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing N N
2 C2 C1 C C doub N Y
3 C2 S C S sing N Y
4 C1 N C N sing N Y
5 O1 C7 O C doub N N
6 N C7 N C sing N N
7 N C3 N C doub N Y
8 S C3 S C sing N Y
9 C7 C6 C C sing N N
10 C3 N1 C N sing N N
11 C6 C4 C C sing N N
12 N1 C4 N C doub N N
13 C4 C5 C C sing N N
14 C5 O C O sing N N
15 C5 H1 C H sing N N
16 C5 H2 C H sing N N
17 C6 H3 C H sing N N
18 C6 H4 C H sing N N
19 C H5 C H sing N N
20 C H6 C H sing N N
21 C H7 C H sing N N
22 O H8 O H sing N N
23 C2 H9 C H sing N N



XZ6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
XZ6 7gs4 Open in New Window Bound ligand 1 1