Chemical Components in the PDB

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1S1 : Summary

Code

1S1

One-letter code

X

Molecule name

2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
OpenEye OEToolkits 1.7.6 2-ethyl-2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butanenitrile

Formula

C12 H17 N9

Formal charge

0

Molecular weight

287.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
SMILES CACTVS 3.370 CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC
Canonical SMILES CACTVS 3.370 CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC

IUPAC InChI

InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)

IUPAC InChI key

AQTLNSKLZWRJEV-UHFFFAOYSA-N
1S1

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-14

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned



1S1 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C3 N Y N 0 -0.435 -0.38 0.075
2 C4 C C4 N Y N 0 1.852 -0.132 0.031
3 C7 C C7 N Y N 0 0.491 1.717 -0.119
4 N10 N N10 N Y N 0 5.266 -0.916 0.069
5 C12 C C12 N Y N 0 4.75 -2.14 0.185
6 N13 N N13 N N N 0 0.342 3.084 -0.236
7 C15 C C15 N N N 0 -2.889 -0.604 0.125
8 C16 C C16 N N N 0 -3.936 -1.715 0.234
9 C17 C C17 N N N 0 -5.336 -1.1 0.198
10 C18 C C18 N N N 0 -3.081 0.15 -1.192
11 C19 C C19 N N N 0 -2.919 -0.821 -2.364
12 N21 N N21 N N N 0 -3.164 1.05 2.122
13 C20 C C20 N N N 0 -3.044 0.33 1.252
14 N1 N N1 N N N 0 -1.548 -1.193 0.16
15 N5 N N5 N Y N 0 -0.581 0.936 -0.038
16 C14 C C14 N N N 0 1.524 3.945 -0.326
17 N6 N N6 N Y N 0 1.708 1.182 -0.087
18 N2 N N2 N Y N 0 0.783 -0.914 0.112
19 N8 N N8 N Y N 0 3.128 -0.692 0.07
20 N11 N N11 N Y N 0 3.446 -2.055 0.19
21 C9 C C9 N Y N 0 4.303 -0.033 -0.001
22 H1 H H1 N N N 0 5.319 -3.055 0.262
23 H2 H H2 N N N 0 -0.545 3.475 -0.259
24 H3 H H3 N N N 0 -3.82 -2.406 -0.6
25 H4 H H4 N N N 0 -3.799 -2.252 1.173
26 H5 H H5 N N N 0 -5.473 -0.563 -0.74
27 H6 H H6 N N N 0 -6.082 -1.891 0.276
28 H7 H H7 N N N 0 -5.452 -0.409 1.033
29 H8 H H8 N N N 0 -4.079 0.587 -1.218
30 H9 H H9 N N N 0 -2.335 0.941 -1.27
31 H10 H H10 N N N 0 -3.056 -0.284 -3.303
32 H11 H H11 N N N 0 -1.921 -1.259 -2.338
33 H12 H H12 N N N 0 -3.665 -1.612 -2.286
34 H13 H H13 N N N 0 -1.441 -2.153 0.242
35 H14 H H14 N N N 0 1.21 4.986 -0.412
36 H15 H H15 N N N 0 2.131 3.823 0.571
37 H16 H H16 N N N 0 2.11 3.669 -1.202
38 H17 H H17 N N N 0 4.427 1.035 -0.099



1S1 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N10 C12 N C sing 1.33 N Y
2 N10 C9 N C doub 1.31 N Y
3 C12 N11 C N doub 1.31 N Y
4 C9 N8 C N sing 1.35 N Y
5 N11 N8 N N sing 1.4 N Y
6 N8 C4 N C sing 1.39 N N
7 N21 C20 N C trip 1.14 N N
8 C4 N2 C N doub 1.33 N Y
9 C4 N6 C N sing 1.33 N Y
10 C18 C19 C C sing 1.53 N N
11 C18 C15 C C sing 1.53 N N
12 C20 C15 C C sing 1.47 N N
13 N2 C3 N C sing 1.33 N Y
14 N6 C7 N C doub 1.33 N Y
15 C15 N1 C N sing 1.47 N N
16 C15 C16 C C sing 1.53 N N
17 C17 C16 C C sing 1.53 N N
18 C3 N1 C N sing 1.38 N N
19 C3 N5 C N doub 1.33 N Y
20 C7 N5 C N sing 1.33 N Y
21 C7 N13 C N sing 1.38 N N
22 C14 N13 C N sing 1.47 N N
23 C12 H1 C H sing 1.08 N N
24 N13 H2 N H sing 0.97 N N
25 C16 H3 C H sing 1.09 N N
26 C16 H4 C H sing 1.09 N N
27 C17 H5 C H sing 1.09 N N
28 C17 H6 C H sing 1.09 N N
29 C17 H7 C H sing 1.09 N N
30 C18 H8 C H sing 1.09 N N
31 C18 H9 C H sing 1.09 N N
32 C19 H10 C H sing 1.09 N N
33 C19 H11 C H sing 1.09 N N
34 C19 H12 C H sing 1.09 N N
35 N1 H13 N H sing 0.97 N N
36 C14 H14 C H sing 1.09 N N
37 C14 H15 C H sing 1.09 N N
38 C14 H16 C H sing 1.09 N N
39 C9 H17 C H sing 1.08 N N



1S1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1S1 4kp6 Open in New Window Bound ligand 1 1