Chemical Components in the PDB

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9XT : Summary

Code

9XT

One-letter code

X

Molecule name

3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Formula

C16 H15 N7 O

Formal charge

0

Molecular weight

321.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
Canonical SMILES CACTVS 3.385 Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2

IUPAC InChI

InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)

IUPAC InChI key

HQSBCDPYXDGTCL-UHFFFAOYSA-N
9XT

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned



9XT : Atoms of Molecule

Total Number of Atoms: 39
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 5.662 0.192 2.105
2 N3 N N2 N Y N 0 -0.039 1.372 -1.574
3 C4 C C1 N Y N 0 2.805 -0.242 -0.892
4 C5 C C2 N Y N 0 3.031 -1.274 0.0
5 C6 C C3 N Y N 0 3.978 -1.134 0.996
6 C7 C C4 N Y N 0 4.704 0.046 1.1
7 C8 C C5 N N N 0 1.77 -0.399 -1.977
8 C10 C C6 N Y N 0 -2.677 -0.323 0.096
9 C13 C C7 N Y N 0 -3.823 0.542 0.419
10 C15 C C8 N Y N 0 -5.879 1.304 0.781
11 C1 C C9 N N N 0 5.259 2.363 0.311
12 C11 C C10 N Y N 0 -1.655 -2.4 0.14
13 C12 C C11 N Y N 0 -0.479 -0.681 -0.848
14 C14 C C12 N Y N 0 -5.134 0.169 0.414
15 C16 C C13 N Y N 0 -4.999 2.304 0.993
16 C2 C C14 N Y N 0 4.474 1.081 0.202
17 C3 C C15 N Y N 0 3.521 0.936 -0.788
18 C9 C C16 N Y N 0 -1.543 0.197 -0.569
19 N2 N N3 N Y N 0 0.472 0.068 -1.485
20 N4 N N4 N Y N 0 -1.207 1.411 -1.034
21 N5 N N5 N Y N 0 -2.683 -1.614 0.426
22 N6 N N6 N Y N 0 -0.574 -1.955 -0.481
23 N7 N N7 N N N 0 -1.713 -3.734 0.505
24 O1 O O1 N Y N 0 -3.759 1.841 0.775
25 H1 H H1 N N N 0 6.168 1.016 2.177
26 H2 H H2 N N N 0 5.819 -0.53 2.734
27 H3 H H3 N N N 0 2.466 -2.191 -0.081
28 H4 H H4 N N N 0 4.153 -1.94 1.692
29 H5 H H5 N N N 0 2.063 0.19 -2.846
30 H6 H H6 N N N 0 1.696 -1.449 -2.258
31 H7 H H7 N N N 0 -6.953 1.363 0.875
32 H8 H H8 N N N 0 6.165 2.286 -0.29
33 H9 H H9 N N N 0 4.652 3.193 -0.051
34 H10 H H10 N N N 0 5.528 2.536 1.353
35 H11 H H11 N N N 0 -5.525 -0.809 0.175
36 H12 H H12 N N N 0 -5.251 3.312 1.289
37 H13 H H13 N N N 0 3.343 1.74 -1.486
38 H15 H H15 N N N 0 -0.97 -4.325 0.304
39 H14 H H14 N N N 0 -2.496 -4.078 0.962



9XT : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C7 N C sing 1.4 N N
2 C1 C2 C C sing 1.51 N N
3 C7 C2 C C doub 1.39 N Y
4 C7 C6 C C sing 1.39 N Y
5 C2 C3 C C sing 1.38 N Y
6 C6 C5 C C doub 1.38 N Y
7 C3 C4 C C doub 1.38 N Y
8 C5 C4 C C sing 1.38 N Y
9 C4 C8 C C sing 1.51 N N
10 C8 N2 C N sing 1.46 N N
11 N2 N3 N N sing 1.4 N Y
12 N2 C12 N C sing 1.37 N Y
13 N3 N4 N N doub 1.29 N Y
14 C12 N6 C N doub 1.33 N Y
15 C12 C9 C C sing 1.41 N Y
16 N6 C11 N C sing 1.32 N Y
17 N4 C9 N C sing 1.34 N Y
18 C9 C10 C C doub 1.41 N Y
19 C11 N7 C N sing 1.38 N N
20 C11 N5 C N doub 1.33 N Y
21 C10 N5 C N sing 1.33 N Y
22 C10 C13 C C sing 1.47 N N
23 C13 C14 C C doub 1.36 N Y
24 C13 O1 C O sing 1.35 N Y
25 C14 C15 C C sing 1.41 N Y
26 O1 C16 O C sing 1.34 N Y
27 C15 C16 C C doub 1.35 N Y
28 N1 H1 N H sing 0.97 N N
29 N1 H2 N H sing 0.97 N N
30 C5 H3 C H sing 1.08 N N
31 C6 H4 C H sing 1.08 N N
32 C8 H5 C H sing 1.09 N N
33 C8 H6 C H sing 1.09 N N
34 C15 H7 C H sing 1.08 N N
35 C1 H8 C H sing 1.09 N N
36 C1 H9 C H sing 1.09 N N
37 C1 H10 C H sing 1.09 N N
38 C14 H11 C H sing 1.08 N N
39 C16 H12 C H sing 1.08 N N
40 C3 H13 C H sing 1.08 N N
41 N7 H14 N H sing 0.97 N N
42 N7 H15 N H sing 0.97 N N



9XT : Used in PDB Entries

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