Chemical Components in the PDB

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QYV : Summary

Code

QYV

One-letter code

X

Molecule name

4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[2-[2,4-bis(fluoranyl)phenoxy]-5-methylsulfonyl-phenyl]-~{N}-ethyl-6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide

Formula

C24 H21 F2 N3 O5 S

Formal charge

0

Molecular weight

501.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1S(C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=O)Oc4c(cc(cc4)F)F
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O)=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4ccc(cc4F)F)S(=O)(=O)C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4ccc(cc4F)F)S(=O)(=O)C)C

IUPAC InChI

InChI=1S/C24H21F2N3O5S/c1-4-27-23(30)19-11-16-17(12-29(2)24(31)22(16)28-19)15-10-14(35(3,32)33)6-8-20(15)34-21-7-5-13(25)9-18(21)26/h5-12,28H,4H2,1-3H3,(H,27,30)

IUPAC InChI key

GLPRVXBSUHOVMP-UHFFFAOYSA-N
QYV

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-15

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned



QYV : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 2.684 2.168 0.413
2 C5 C C2 N Y N 0 0.552 2.158 -0.682
3 C6 C C3 N Y N 0 -2.221 0.094 0.463
4 C7 C C4 N Y N 0 3.912 -2.932 1.978
5 C8 C C5 N Y N 0 0.639 0.777 -0.84
6 C10 C C6 N Y N 0 1.766 0.095 -0.369
7 C13 C C7 N Y N 0 2.839 -2.286 1.391
8 C15 C C8 N Y N 0 -2.727 -0.927 -1.486
9 C17 C C9 N N N 0 -0.303 -0.426 -2.779
10 C20 C C10 N N N 0 -4.371 -0.31 1.721
11 C21 C C11 N N N 0 -7.815 -1.443 2.545
12 C22 C C12 N N N 0 -1.087 -1.584 -4.773
13 C24 C C13 N N N 0 -6.485 -0.752 2.849
14 C1 C C14 N Y N 0 4.063 -2.136 -0.672
15 C2 C C15 N Y N 0 2.781 0.797 0.262
16 C3 C C16 N Y N 0 5.135 -2.777 -0.08
17 C9 C C17 N Y N 0 -1.723 -0.22 -0.812
18 C11 C C18 N Y N 0 2.913 -1.887 0.062
19 C12 C C19 N Y N 0 5.061 -3.175 1.243
20 C14 C C20 N Y N 0 1.573 2.846 -0.058
21 C16 C C21 N Y N 0 -3.485 -0.41 0.548
22 C18 C C22 N N N 0 -0.455 0.034 -1.509
23 C19 C C23 N N N 0 -2.48 -1.367 -2.807
24 C23 C C24 N N N 0 0.639 4.814 1.743
25 N25 N N1 N Y N 0 -3.799 -1.028 -0.638
26 N26 N N2 N N N 0 -1.303 -1.111 -3.404
27 N27 N N3 N N N 0 -5.604 -0.852 1.683
28 O28 O O1 N N N 0 -3.342 -1.984 -3.41
29 O29 O O2 N N N 0 -3.989 0.262 2.724
30 O30 O O3 N N N 0 2.814 5.024 0.212
31 O31 O O4 N N N 0 0.613 5.013 -0.918
32 O32 O O5 N N N 0 1.86 -1.252 -0.518
33 F33 F F1 N N N 0 6.11 -3.8 1.82
34 F34 F F2 N N N 0 1.72 -2.045 2.109
35 S35 S S1 N N N 0 1.462 4.593 0.141
36 H1 H H1 N N N 0 3.477 2.711 0.905
37 H2 H H2 N N N 0 -0.314 2.691 -1.048
38 H3 H H3 N N N 0 -1.696 0.634 1.238
39 H4 H H4 N N N 0 3.856 -3.242 3.011
40 H5 H H5 N N N 0 0.624 -0.246 -3.302
41 H6 H H6 N N N 0 -8.289 -0.961 1.69
42 H7 H H7 N N N 0 -7.635 -2.493 2.315
43 H8 H H8 N N N 0 -8.471 -1.369 3.413
44 H9 H H9 N N N 0 -0.656 -2.585 -4.748
45 H10 H H10 N N N 0 -2.039 -1.611 -5.302
46 H11 H H11 N N N 0 -0.404 -0.908 -5.288
47 H12 H H12 N N N 0 -6.666 0.299 3.079
48 H13 H H13 N N N 0 -6.012 -1.234 3.704
49 H14 H H14 N N N 0 4.122 -1.826 -1.705
50 H15 H H15 N N N 0 3.648 0.273 0.635
51 H16 H H16 N N N 0 6.03 -2.971 -0.652
52 H17 H H17 N N N 0 0.527 5.879 1.949
53 H18 H H18 N N N 0 -0.345 4.345 1.714
54 H19 H H19 N N N 0 1.239 4.353 2.527
55 H20 H H20 N N N 0 -4.639 -1.468 -0.84
56 H21 H H21 N N N 0 -5.909 -1.308 0.883



QYV : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O31 S35 O S doub 1.42 N N
2 O30 S35 O S doub 1.42 N N
3 S35 C23 S C sing 1.81 N N
4 S35 C14 S C sing 1.76 N N
5 C5 C14 C C doub 1.38 N Y
6 C5 C8 C C sing 1.39 N Y
7 C14 C4 C C sing 1.38 N Y
8 C22 N26 C N sing 1.46 N N
9 N26 C17 N C sing 1.36 N N
10 N26 C19 N C sing 1.34 N N
11 C17 C18 C C doub 1.36 N N
12 O28 C19 O C doub 1.22 N N
13 C19 C15 C C sing 1.41 N N
14 C4 C2 C C doub 1.38 N Y
15 C8 C18 C C sing 1.48 N N
16 C8 C10 C C doub 1.4 N Y
17 C18 C9 C C sing 1.47 N N
18 C15 C9 C C doub 1.4 N Y
19 C15 N25 C N sing 1.37 N Y
20 C9 C6 C C sing 1.4 N Y
21 N25 C16 N C sing 1.37 N Y
22 C6 C16 C C doub 1.36 N Y
23 C16 C20 C C sing 1.47 N N
24 C20 O29 C O doub 1.22 N N
25 C20 N27 C N sing 1.35 N N
26 C24 N27 C N sing 1.46 N N
27 C24 C21 C C sing 1.53 N N
28 C10 C2 C C sing 1.39 N Y
29 C10 O32 C O sing 1.36 N N
30 O32 C11 O C sing 1.36 N N
31 C1 C11 C C doub 1.39 N Y
32 C1 C3 C C sing 1.38 N Y
33 C11 C13 C C sing 1.39 N Y
34 C3 C12 C C doub 1.38 N Y
35 C13 F34 C F sing 1.35 N N
36 C13 C7 C C doub 1.38 N Y
37 C12 C7 C C sing 1.39 N Y
38 C12 F33 C F sing 1.35 N N
39 C4 H1 C H sing 1.08 N N
40 C5 H2 C H sing 1.08 N N
41 C6 H3 C H sing 1.08 N N
42 C7 H4 C H sing 1.08 N N
43 C17 H5 C H sing 1.08 N N
44 C21 H6 C H sing 1.09 N N
45 C21 H7 C H sing 1.09 N N
46 C21 H8 C H sing 1.09 N N
47 C22 H9 C H sing 1.09 N N
48 C22 H10 C H sing 1.09 N N
49 C22 H11 C H sing 1.09 N N
50 C24 H12 C H sing 1.09 N N
51 C24 H13 C H sing 1.09 N N
52 C1 H14 C H sing 1.08 N N
53 C2 H15 C H sing 1.08 N N
54 C3 H16 C H sing 1.08 N N
55 C23 H17 C H sing 1.09 N N
56 C23 H18 C H sing 1.09 N N
57 C23 H19 C H sing 1.09 N N
58 N25 H20 N H sing 0.97 N N
59 N27 H21 N H sing 0.97 N N



QYV : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
QYV 6viw Open in New Window Bound ligand 3 1
QYV 6vix Open in New Window Bound ligand 4 1