Chemical Components in the PDB

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WDL : Summary

Code

WDL

One-letter code

X

Molecule name

1,3,5-triazine-2,4,6-triol

Synonyms

Cyanuric Acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3,5-triazine-2,4,6-triol
OpenEye OEToolkits 1.9.2 1,3,5-triazine-2,4,6-triol

Formula

C3 H3 N3 O3

Formal charge

0

Molecular weight

129.074 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1nc(O)nc(O)n1
SMILES CACTVS 3.385 Oc1nc(O)nc(O)n1
SMILES OpenEye OEToolkits 1.9.2 c1(nc(nc(n1)O)O)O
Canonical SMILES CACTVS 3.385 Oc1nc(O)nc(O)n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1(nc(nc(n1)O)O)O

IUPAC InChI

InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

IUPAC InChI key

ZFSLODLOARCGLH-UHFFFAOYSA-N
WDL

wwPDB Information

Atom count

12 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



WDL : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 NAE N NAE N Y N 0 -1.327 -0.015 0.035
2 CAH C CAH N Y N 0 -0.651 -1.157 0.021
3 OAB O OAB N N N 0 -1.314 -2.336 0.036
4 N6 N N6 N Y N 0 0.677 -1.142 -0.0070
5 CAI C CAI N Y N 0 1.327 0.015 -0.022
6 NAF N NAF N Y N 0 0.651 1.157 -0.0070
7 OAC O OAC N N N 0 2.68 0.03 -0.051
8 CAG C CAG N Y N 0 -0.676 1.142 0.021
9 OAA O OAA N N N 0 -1.366 2.306 0.036
10 HAB H HAB N N N 0 -1.526 -2.68 -0.843
11 HAC H HAC N N N 0 3.092 0.034 0.823
12 HAA H HAA N N N 0 -1.584 2.646 -0.843



WDL : Chemical Bonds

Total Number of Bonds: 12
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAB CAH O C sing 1.352714 N N
2 CAH NAE C N doub 1.3271533 N Y
3 CAH N6 C N sing 1.3283799 N Y
4 CAI OAC C O sing 1.3533939 N N
5 CAI NAF C N sing 1.3271643 N Y
6 CAI N6 C N doub 1.3271676 N Y
7 NAF CAG N C doub 1.3273802 N Y
8 CAG OAA C O sing 1.3532262 N N
9 CAG NAE C N sing 1.3276467 N Y
10 OAB HAB O H sing 0.9674301 N N
11 OAC HAC O H sing 0.9662484 N N
12 OAA HAA O H sing 0.96734947 N N



WDL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WDL 4bvr Open in New Window Bound ligand 2 1