Chemical Components in the PDB

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X11 : Summary

Code

X11

One-letter code

X

Molecule name

2-(4,6-diamino-1,3,5-triazin-2-yl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
OpenEye OEToolkits 1.7.0 2-[4,6-bis(azanyl)-1,3,5-triazin-2-yl]phenol

Formula

C9 H9 N5 O

Formal charge

0

Molecular weight

203.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(nc1c2c(O)cccc2)N)N
SMILES CACTVS 3.370 Nc1nc(N)nc(n1)c2ccccc2O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)c2nc(nc(n2)N)N)O
Canonical SMILES CACTVS 3.370 Nc1nc(N)nc(n1)c2ccccc2O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)c2nc(nc(n2)N)N)O

IUPAC InChI

InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)

IUPAC InChI key

UFWLHIVKHDCSHZ-UHFFFAOYSA-N
X11

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-17

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned



X11 : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -1.026 -1.283 0.002
2 C2 C C2 N Y N 0 -2.353 -1.201 0.004
3 N3 N N3 N Y N 0 -2.945 -0.011 -0.002
4 C4 C C4 N Y N 0 -2.212 1.097 -0.008
5 N5 N N5 N Y N 0 -0.885 1.017 -0.009
6 C6 C C6 N Y N 0 -0.291 -0.174 -0.004
7 N7 N N7 N N N 0 -3.115 -2.352 0.009
8 N8 N N8 N N N 0 -2.828 2.332 -0.013
9 C9 C C9 N Y N 0 1.187 -0.264 -0.005
10 C10 C C10 N Y N 0 1.963 0.9 -0.011
11 C11 C C11 N Y N 0 3.346 0.805 -0.012
12 C12 C C12 N Y N 0 3.954 -0.435 -0.006
13 C13 C C13 N Y N 0 3.19 -1.589 0.0
14 C14 C C14 N Y N 0 1.813 -1.51 0.007
15 O15 O O15 N N N 0 1.363 2.118 -0.017
16 HN7 H HN7 N N N 0 -2.683 -3.22 0.013
17 HN7A H HN7A N N N 0 -4.083 -2.292 0.01
18 HN8 H HN8 N N N 0 -3.796 2.391 -0.012
19 HN8A H HN8A N N N 0 -2.293 3.141 -0.017
20 H11 H H11 N N N 0 3.948 1.702 -0.017
21 H12 H H12 N N N 0 5.032 -0.504 -0.007
22 H13 H H13 N N N 0 3.673 -2.555 0.004
23 H14 H H14 N N N 0 1.22 -2.413 0.016
24 HO15 H HO15 N N N 0 1.19 2.476 0.865



X11 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.33 N Y
2 N1 C6 N C sing 1.33 N Y
3 C2 N3 C N sing 1.33 N Y
4 C2 N7 C N sing 1.38 N N
5 N3 C4 N C doub 1.33 N Y
6 C4 N5 C N sing 1.33 N Y
7 C4 N8 C N sing 1.38 N N
8 N5 C6 N C doub 1.33 N Y
9 C6 C9 C C sing 1.48 N Y
10 C9 C10 C C doub 1.4 N Y
11 C9 C14 C C sing 1.39 N Y
12 C10 C11 C C sing 1.39 N Y
13 C10 O15 C O sing 1.36 N N
14 C11 C12 C C doub 1.38 N Y
15 C12 C13 C C sing 1.38 N Y
16 C13 C14 C C doub 1.38 N Y
17 N7 HN7 N H sing 0.97 N N
18 N7 HN7A N H sing 0.97 N N
19 N8 HN8 N H sing 0.97 N N
20 N8 HN8A N H sing 0.97 N N
21 C11 H11 C H sing 1.08 N N
22 C12 H12 C H sing 1.08 N N
23 C13 H13 C H sing 1.08 N N
24 C14 H14 C H sing 1.08 N N
25 O15 HO15 O H sing 0.97 N N



X11 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
X11 3qqj Open in New Window Bound ligand 1 1
X11 4qna Open in New Window Bound ligand 1 1