Chemical Components in the PDB

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9XZ : Summary

Code

9XZ

One-letter code

X

Molecule name

3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 3-(2-methyl-1,2,3,4-tetrazol-5-yl)-5-thiophen-3-yl-pyridin-2-amine

Formula

C11 H10 N6 S

Formal charge

0

Molecular weight

258.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nnc(n1)c2cc(cnc2N)c3cscc3
SMILES OpenEye OEToolkits 1.7.6 Cn1nc(nn1)c2cc(cnc2N)c3ccsc3
Canonical SMILES CACTVS 3.385 Cn1nnc(n1)c2cc(cnc2N)c3cscc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1nc(nn1)c2cc(cnc2N)c3ccsc3

IUPAC InChI

InChI=1S/C11H10N6S/c1-17-15-11(14-16-17)9-4-8(5-13-10(9)12)7-2-3-18-6-7/h2-6H,1H3,(H2,12,13)

IUPAC InChI key

SYTWVNLAKXLKOD-UHFFFAOYSA-N
9XZ

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned



9XZ : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -3.873 -0.844 0.0
2 C2 C C2 N Y N 0 -0.223 0.157 -0.001
3 C3 C C3 N Y N 0 -1.187 -2.047 0.0
4 C4 C C4 N Y N 0 -5.009 -0.15 0.001
5 C5 C C5 N Y N 0 -2.928 1.257 0.0
6 C6 C C6 N Y N 0 -2.714 -0.071 -0.001
7 C7 C C7 N Y N 0 -1.353 -0.665 -0.001
8 C8 C C8 N Y N 0 1.032 -0.446 -0.001
9 C9 C C9 N Y N 0 1.113 -1.846 -0.001
10 C10 C C10 N Y N 0 2.265 0.38 -0.002
11 C11 C C11 N N N 0 5.753 0.914 0.005
12 N12 N N12 N Y N 0 0.016 -2.586 0.0
13 N13 N N13 N Y N 0 2.331 1.719 -0.003
14 N14 N N14 N Y N 0 3.507 -0.06 0.003
15 N15 N N15 N Y N 0 3.581 2.04 -0.004
16 N16 N N16 N Y N 0 4.289 0.965 0.0
17 N17 N N17 N N N 0 2.357 -2.462 -0.001
18 S18 S S18 N Y N 0 -4.658 1.572 0.001
19 H1 H H1 N N N 0 -3.852 -1.924 0.004
20 H4 H H4 N N N 0 -5.999 -0.582 0.001
21 H2 H H2 N N N 0 -0.321 1.233 -0.006
22 H3 H H3 N N N 0 -2.057 -2.687 0.0
23 H5 H H5 N N N 0 -2.157 2.012 0.0
24 H171 H H171 N N N 0 3.165 -1.924 -0.001
25 H172 H H172 N N N 0 2.419 -3.43 0.0
26 H111 H H111 N N N 0 6.119 0.896 -1.022
27 H112 H H112 N N N 0 6.145 1.794 0.515
28 H113 H H113 N N N 0 6.084 0.015 0.525



9XZ : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C4 C C doub 1.33 N Y
2 C1 C6 C C sing 1.39 N Y
3 C2 C7 C C sing 1.4 N Y
4 C2 C8 C C doub 1.39 N Y
5 C3 C7 C C doub 1.39 N Y
6 C3 N12 C N sing 1.32 N Y
7 C4 S18 C S sing 1.76 N Y
8 C5 C6 C C doub 1.35 N Y
9 C5 S18 C S sing 1.76 N Y
10 C6 C7 C C sing 1.48 N N
11 C8 C9 C C sing 1.4 N Y
12 C8 C10 C C sing 1.48 N N
13 C9 N12 C N doub 1.32 N Y
14 C9 N17 C N sing 1.39 N N
15 C10 N13 C N sing 1.34 N Y
16 C10 N14 C N doub 1.32 N Y
17 C11 N16 C N sing 1.46 N N
18 N13 N15 N N doub 1.29 N Y
19 N14 N16 N N sing 1.29 N Y
20 N15 N16 N N sing 1.29 N Y
21 C1 H1 C H sing 1.08 N N
22 C4 H4 C H sing 1.08 N N
23 C2 H2 C H sing 1.08 N N
24 C3 H3 C H sing 1.08 N N
25 C5 H5 C H sing 1.08 N N
26 N17 H171 N H sing 0.97 N N
27 N17 H172 N H sing 0.97 N N
28 C11 H111 C H sing 1.09 N N
29 C11 H112 C H sing 1.09 N N
30 C11 H113 C H sing 1.09 N N



9XZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9XZ 5alt Open in New Window Bound ligand 1 1