Chemical Components in the PDB

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SKX : Summary

Code

SKX

One-letter code

X

Molecule name

7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]-7-(diethylamino)-2-oxidanylidene-chromene-3-carboxamide

Formula

C25 H25 F2 N5 O4

Formal charge

0

Molecular weight

497.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2ccc(cc2OC1=O)N(CC)CC
SMILES CACTVS 3.385 CCN(CC)c1ccc2C=C(C(=O)NC[C](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NCC(Cn3cncn3)(c4ccc(cc4F)F)O
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC[C@](Cn3cncn3)(c4ccc(cc4F)F)O

IUPAC InChI

InChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1

IUPAC InChI key

QYBYHULZZSKXIJ-VWLOTQADSA-N
SKX

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-07

Last modified at

2022-08-12

Status

Released

Obsoleted

Not Assigned



SKX : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -5.441 -0.461 -1.339
2 C11 C C2 N Y N 0 -6.731 -0.93 -1.18
3 C12 C C3 N Y N 0 -7.123 -1.486 0.026
4 C13 C C4 N Y N 0 -6.222 -1.572 1.073
5 C14 C C5 N Y N 0 -4.93 -1.102 0.913
6 C17 C C6 N N N 0 -2.146 -1.191 -0.251
7 C19 C C7 N N N 0 0.266 -1.515 -0.137
8 C1 C C8 N Y N 0 -5.155 3.66 -0.428
9 C21 C C9 N N N 0 1.643 -0.998 -0.191
10 C22 C C10 N N N 0 1.917 0.431 -0.421
11 C24 C C11 N Y N 0 4.169 0.143 -0.053
12 C25 C C12 N Y N 0 4.03 -1.259 -0.057
13 C26 C C13 N N N 0 2.739 -1.838 -0.021
14 C28 C C14 N Y N 0 6.55 -0.118 -0.191
15 C29 C C15 N Y N 0 6.41 -1.506 -0.162
16 C3 C C16 N Y N 0 -4.667 2.592 1.387
17 C30 C C17 N Y N 0 5.174 -2.073 -0.091
18 C31 C C18 N Y N 0 5.432 0.704 -0.133
19 C33 C C19 N N N 0 9.0 -0.416 -0.336
20 C34 C C20 N N N 0 9.5 -0.696 1.082
21 C35 C C21 N N N 0 7.97 1.903 -0.306
22 C36 C C22 N N N 0 8.111 2.43 1.123
23 C6 C C23 N N N 0 -2.856 1.068 0.545
24 C7 C C24 S N N 0 -3.131 -0.042 -0.471
25 C9 C C25 N Y N 0 -4.54 -0.547 -0.294
26 F15 F F1 N N N 0 -8.385 -1.943 0.182
27 F16 F F2 N N N 0 -4.049 -1.186 1.934
28 N18 N N1 N N N 0 -0.775 -0.677 -0.305
29 N2 N N2 N Y N 0 -5.435 3.516 0.867
30 N32 N N3 N N N 0 7.817 0.446 -0.276
31 N4 N N4 N Y N 0 -3.872 2.114 0.414
32 N5 N N5 N Y N 0 -4.205 2.823 -0.752
33 O20 O O1 N N N 0 0.069 -2.699 0.06
34 O23 O O2 N N N 0 1.125 1.133 -1.022
35 H2 H H2 N N N 0 -7.435 -0.862 -1.997
36 O27 O O3 N N N 0 3.077 0.937 0.056
37 O8 O O4 N N N 0 -2.973 0.475 -1.794
38 H1 H H1 N N N 0 -5.135 -0.032 -2.282
39 H3 H H3 N N N 0 -6.527 -2.005 2.014
40 H4 H H4 N N N 0 -2.326 -1.643 0.724
41 H5 H H5 N N N 0 -2.283 -1.942 -1.03
42 H6 H H6 N N N 0 -5.638 4.352 -1.101
43 H7 H H7 N N N 0 2.609 -2.899 0.134
44 H8 H H8 N N N 0 7.287 -2.135 -0.198
45 H9 H H9 N N N 0 -4.675 2.267 2.417
46 H10 H H10 N N N 0 5.073 -3.148 -0.062
47 H11 H H11 N N N 0 5.548 1.778 -0.152
48 H12 H H12 N N N 0 9.784 0.082 -0.906
49 H13 H H13 N N N 0 8.74 -1.357 -0.822
50 H14 H H14 N N N 0 10.38 -1.338 1.037
51 H15 H H15 N N N 0 9.76 0.244 1.568
52 H16 H H16 N N N 0 8.716 -1.195 1.652
53 H17 H H17 N N N 0 7.093 2.351 -0.773
54 H18 H H18 N N N 0 8.86 2.163 -0.879
55 H19 H H19 N N N 0 7.221 2.17 1.696
56 H20 H H20 N N N 0 8.988 1.982 1.591
57 H21 H H21 N N N 0 8.225 3.514 1.101
58 H22 H H22 N N N 0 -2.889 0.654 1.553
59 H23 H H23 N N N 0 -1.87 1.494 0.36
60 H24 H H24 N N N 0 -0.618 0.268 -0.462
61 H25 H H25 N N N 0 -3.133 -0.176 -2.492



SKX : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F15 C12 F C sing 1.35 N N
2 C12 C13 C C doub 1.38 N Y
3 C12 C11 C C sing 1.38 N Y
4 C13 C14 C C sing 1.38 N Y
5 C11 C10 C C doub 1.38 N Y
6 C14 F16 C F sing 1.35 N N
7 C14 C9 C C doub 1.38 N Y
8 C10 C9 C C sing 1.38 N Y
9 C9 C7 C C sing 1.51 N N
10 C17 C7 C C sing 1.53 N N
11 C17 N18 C N sing 1.47 N N
12 O20 C19 O C doub 1.22 N N
13 C7 C6 C C sing 1.53 N N
14 C7 O8 C O sing 1.43 N N
15 N18 C19 N C sing 1.35 N N
16 C19 C21 C C sing 1.47 N N
17 C6 N4 C N sing 1.46 N N
18 N5 N4 N N sing 1.4 N Y
19 N5 C1 N C doub 1.31 N Y
20 N4 C3 N C sing 1.34 N Y
21 C1 N2 C N sing 1.33 N Y
22 C21 C26 C C doub 1.39 N N
23 C21 C22 C C sing 1.47 N N
24 C26 C25 C C sing 1.42 N N
25 C3 N2 C N doub 1.31 N Y
26 C22 O23 C O doub 1.22 N N
27 C22 O27 C O sing 1.35 N N
28 C25 C30 C C doub 1.4 N Y
29 C25 C24 C C sing 1.41 N Y
30 C30 C29 C C sing 1.36 N Y
31 O27 C24 O C sing 1.35 N N
32 C24 C31 C C doub 1.38 N Y
33 C29 C28 C C doub 1.4 N Y
34 C34 C33 C C sing 1.53 N N
35 C31 C28 C C sing 1.39 N Y
36 C28 N32 C N sing 1.39 N N
37 C36 C35 C C sing 1.53 N N
38 N32 C33 N C sing 1.46 N N
39 N32 C35 N C sing 1.47 N N
40 C10 H1 C H sing 1.08 N N
41 C11 H2 C H sing 1.08 N N
42 C13 H3 C H sing 1.08 N N
43 C17 H4 C H sing 1.09 N N
44 C17 H5 C H sing 1.09 N N
45 C1 H6 C H sing 1.08 N N
46 C26 H7 C H sing 1.08 N N
47 C29 H8 C H sing 1.08 N N
48 C3 H9 C H sing 1.08 N N
49 C30 H10 C H sing 1.08 N N
50 C31 H11 C H sing 1.08 N N
51 C33 H12 C H sing 1.09 N N
52 C33 H13 C H sing 1.09 N N
53 C34 H14 C H sing 1.09 N N
54 C34 H15 C H sing 1.09 N N
55 C34 H16 C H sing 1.09 N N
56 C35 H17 C H sing 1.09 N N
57 C35 H18 C H sing 1.09 N N
58 C36 H19 C H sing 1.09 N N
59 C36 H20 C H sing 1.09 N N
60 C36 H21 C H sing 1.09 N N
61 C6 H22 C H sing 1.09 N N
62 C6 H23 C H sing 1.09 N N
63 N18 H24 N H sing 0.97 N N
64 O8 H25 O H sing 0.97 N N



SKX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SKX 8dl4 Open in New Window Bound ligand 1 1