Chemical Components in the PDB

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73K : Summary

Code

73K

One-letter code

X

Molecule name

N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Formula

C17 H15 N5 O3 S

Formal charge

0

Molecular weight

369.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
SMILES OpenEye OEToolkits 2.0.5 CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4ccco4
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
Canonical SMILES OpenEye OEToolkits 2.0.5 CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4ccco4

IUPAC InChI

InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)

IUPAC InChI key

DYIRSNMPIZZNBK-UHFFFAOYSA-N
73K

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-19

Last modified at

2017-01-26

Status

Released

Obsoleted

Not Assigned



73K : Atoms of Molecule

Total Number of Atoms: 41
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 -0.542 1.193 -0.062
2 C2 C C2 N Y N 0 0.234 0.049 0.015
3 C3 C C3 N Y N 0 -0.46 -1.237 0.102
4 C12 C C4 N Y N 0 -2.21 -2.538 0.189
5 C13 C C5 N Y N 0 -6.096 0.932 -0.046
6 C14 C C6 N Y N 0 -6.87 0.858 1.052
7 C15 C C7 N Y N 0 -8.183 0.578 0.611
8 C16 C C8 N Y N 0 -8.134 0.497 -0.731
9 C18 C C9 N Y N 0 2.438 -0.432 -1.044
10 C19 C C10 N Y N 0 3.816 -0.359 -1.044
11 C20 C C11 N Y N 0 4.478 0.259 0.002
12 C21 C C12 N Y N 0 3.765 0.807 1.053
13 C22 C C13 N Y N 0 2.387 0.741 1.063
14 C25 C C14 N N N 0 6.609 1.903 -0.862
15 N4 N N1 N Y N 0 -1.837 -1.23 0.101
16 C5 C C15 N Y N 0 -2.505 -0.045 0.021
17 N6 N N2 N Y N 0 -1.871 1.103 -0.051
18 C7 C C16 N Y N 0 1.713 0.124 0.009
19 N8 N N3 N N N 0 -3.878 -0.05 0.021
20 C9 C C17 N N N 0 -4.616 1.212 -0.064
21 N10 N N4 N Y N 0 -0.08 -2.492 0.186
22 N11 N N5 N Y N 0 -1.117 -3.254 0.237
23 O17 O O1 N Y N 0 -6.866 0.706 -1.123
24 S23 S S1 N N N 0 6.238 0.348 -0.005
25 O24 O O2 N N N 0 6.589 0.439 1.369
26 O26 O O3 N N N 0 6.642 -0.764 -0.792
27 H1 H H1 N N N 0 -0.068 2.162 -0.127
28 H2 H H2 N N N 0 -3.222 -2.914 0.215
29 H3 H H3 N N N 0 -6.548 0.988 2.075
30 H4 H H4 N N N 0 -9.058 0.453 1.232
31 H5 H H5 N N N 0 -8.971 0.293 -1.383
32 H6 H H6 N N N 0 1.922 -0.915 -1.861
33 H7 H H7 N N N 0 4.378 -0.786 -1.861
34 H8 H H8 N N N 0 4.288 1.288 1.866
35 H9 H H9 N N N 0 1.831 1.174 1.882
36 H10 H H10 N N N 0 6.162 2.734 -0.317
37 H11 H H11 N N N 0 7.689 2.041 -0.912
38 H12 H H12 N N N 0 6.2 1.868 -1.871
39 H13 H H13 N N N 0 -4.36 -0.89 0.078
40 H14 H H14 N N N 0 -4.355 1.724 -0.991
41 H15 H H15 N N N 0 -4.355 1.844 0.785



73K : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C13 C C sing 1.51 N N
2 C9 N8 C N sing 1.46 N N
3 O17 C13 O C sing 1.34 N Y
4 O17 C16 O C sing 1.34 N Y
5 N6 C1 N C sing 1.33 N Y
6 N6 C5 N C doub 1.31 N Y
7 C13 C14 C C doub 1.35 N Y
8 C1 C2 C C doub 1.38 N Y
9 C16 C15 C C doub 1.35 N Y
10 N8 C5 N C sing 1.37 N N
11 C5 N4 C N sing 1.36 N Y
12 C25 S23 C S sing 1.81 N N
13 C14 C15 C C sing 1.41 N Y
14 C2 C7 C C sing 1.48 N N
15 C2 C3 C C sing 1.46 N Y
16 C22 C7 C C doub 1.39 N Y
17 C22 C21 C C sing 1.38 N Y
18 C7 C18 C C sing 1.39 N Y
19 C21 C20 C C doub 1.38 N Y
20 N4 C3 N C sing 1.38 N Y
21 N4 C12 N C sing 1.36 N Y
22 C18 C19 C C doub 1.38 N Y
23 C20 C19 C C sing 1.38 N Y
24 C20 S23 C S sing 1.76 N N
25 O26 S23 O S doub 1.42 N N
26 C3 N10 C N doub 1.31 N Y
27 S23 O24 S O doub 1.42 N N
28 C12 N11 C N doub 1.31 N Y
29 N10 N11 N N sing 1.29 N Y
30 C1 H1 C H sing 1.08 N N
31 C12 H2 C H sing 1.08 N N
32 C14 H3 C H sing 1.08 N N
33 C15 H4 C H sing 1.08 N N
34 C16 H5 C H sing 1.08 N N
35 C18 H6 C H sing 1.08 N N
36 C19 H7 C H sing 1.08 N N
37 C21 H8 C H sing 1.08 N N
38 C22 H9 C H sing 1.08 N N
39 C25 H10 C H sing 1.09 N N
40 C25 H11 C H sing 1.09 N N
41 C25 H12 C H sing 1.09 N N
42 N8 H13 N H sing 0.97 N N
43 C9 H14 C H sing 1.09 N N
44 C9 H15 C H sing 1.09 N N



73K : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
73K 5gsa Open in New Window Bound ligand 2 1
73K 5wuk Open in New Window Bound ligand 1 1