Chemical Components in the PDB

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QOP : Summary

Code

QOP

One-letter code

X

Molecule name

6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 2-[(1~{R})-1-[(6-azanyl-5-chloranyl-pyrimidin-4-yl)carbonylamino]ethyl]-~{N}-[5-chloranyl-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide

Formula

C17 H12 Cl2 F3 N7 O2 S

Formal charge

0

Molecular weight

506.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(C(NC(c1ncnc(c1Cl)N)=O)C)ncc(C(Nc2cc(C(F)(F)F)c(cn2)Cl)=O)s3
SMILES CACTVS 3.385 C[CH](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl

IUPAC InChI

InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

IUPAC InChI key

VWMJHAFYPMOMGF-ZCFIWIBFSA-N
QOP

wwPDB Information

Atom count

44 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-03

Last modified at

2023-04-04

Status

Released

Obsoleted

Not Assigned



QOP : Atoms of Molecule

Total Number of Atoms: 44
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 -1.832 -1.133 0.778
2 C13 C C2 N Y N 0 0.571 -0.926 0.282
3 C14 C C3 N N N 0 1.975 -1.027 -0.128
4 C16 C C4 N Y N 0 4.194 -0.182 -0.115
5 C18 C C5 N Y N 0 5.882 -1.415 -1.092
6 C21 C C6 N Y N 0 6.437 0.638 0.0
7 C22 C C7 N N N 0 7.446 1.671 0.432
8 C26 C C8 N Y N 0 5.095 0.792 0.3
9 C02 C C9 N Y N 0 -8.283 1.743 -0.713
10 C04 C C10 N Y N 0 -6.445 3.022 -0.18
11 C06 C C11 N Y N 0 -6.221 0.733 -0.032
12 C07 C C12 N N N 0 -5.388 -0.457 0.269
13 C09 C C13 R N N 0 -3.287 -1.478 0.963
14 C12 C C14 N Y N 0 0.01 0.1 0.971
15 C19 C C15 N Y N 0 6.833 -0.489 -0.707
16 C29 C C16 N N N 0 -3.528 -1.916 2.409
17 C31 C C17 N Y N 0 -7.543 0.586 -0.442
18 F23 F F1 N N N 0 8.395 1.075 1.27
19 F24 F F2 N N N 0 8.085 2.198 -0.696
20 F25 F F3 N N N 0 6.795 2.7 1.122
21 N01 N N1 N N N 0 -9.605 1.653 -1.118
22 N03 N N2 N Y N 0 -7.701 2.927 -0.57
23 N05 N N3 N Y N 0 -5.714 1.961 0.085
24 N08 N N4 N N N 0 -4.109 -0.302 0.665
25 N11 N N5 N Y N 0 -1.268 -0.052 1.214
26 N15 N N6 N N N 0 2.839 -0.039 0.18
27 N17 N N7 N Y N 0 4.609 -1.241 -0.792
28 O27 O O1 N N N 0 2.36 -2.002 -0.746
29 O30 O O2 N N N 0 -5.859 -1.572 0.159
30 S28 S S1 N Y N 0 -0.691 -2.116 -0.029
31 CL20 CL CL1 N N N 0 8.505 -0.73 -1.11
32 CL32 CL CL2 N N N 0 -8.254 -0.989 -0.611
33 H1 H H1 N N N 0 6.184 -2.291 -1.646
34 H2 H H2 N N N 0 4.752 1.657 0.848
35 H3 H H3 N N N 0 -6.002 4.002 -0.074
36 H4 H H4 N N N 0 -3.556 -2.29 0.288
37 H5 H H5 N N N 0 0.569 0.967 1.291
38 H6 H H6 N N N 0 -3.259 -1.103 3.084
39 H7 H H7 N N N 0 -4.581 -2.165 2.543
40 H8 H H8 N N N 0 -2.916 -2.79 2.631
41 H9 H H9 N N N 0 -10.113 2.46 -1.3
42 H10 H H10 N N N 0 -10.023 0.784 -1.22
43 H11 H H11 N N N 0 -3.733 0.587 0.753
44 H12 H H12 N N N 0 2.518 0.77 0.607



QOP : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 N17 C N doub 1.32 N Y
2 C18 C19 C C sing 1.38 N Y
3 N17 C16 N C sing 1.32 N Y
4 CL32 C31 CL C sing 1.74 N N
5 CL20 C19 CL C sing 1.74 N N
6 O30 C07 O C doub 1.22 N N
7 C19 C21 C C doub 1.39 N Y
8 C16 N15 C N sing 1.39 N N
9 C16 C26 C C doub 1.39 N Y
10 O27 C14 O C doub 1.22 N N
11 N15 C14 N C sing 1.35 N N
12 C14 C13 C C sing 1.47 N N
13 S28 C13 S C sing 1.76 N Y
14 S28 C10 S C sing 1.71 N Y
15 F24 C22 F C sing 1.4 N N
16 C13 C12 C C doub 1.36 N Y
17 C21 C26 C C sing 1.38 N Y
18 C21 C22 C C sing 1.51 N N
19 C07 C06 C C sing 1.48 N N
20 C07 N08 C N sing 1.35 N N
21 C10 C09 C C sing 1.51 N N
22 C10 N11 C N doub 1.29 N Y
23 C09 N08 C N sing 1.47 N N
24 C09 C29 C C sing 1.53 N N
25 C31 C06 C C doub 1.39 N Y
26 C31 C02 C C sing 1.4 N Y
27 C12 N11 C N sing 1.31 N Y
28 N01 C02 N C sing 1.39 N N
29 C06 N05 C N sing 1.33 N Y
30 C22 F25 C F sing 1.4 N N
31 C22 F23 C F sing 1.4 N N
32 C02 N03 C N doub 1.33 N Y
33 N05 C04 N C doub 1.32 N Y
34 N03 C04 N C sing 1.32 N Y
35 C18 H1 C H sing 1.08 N N
36 C26 H2 C H sing 1.08 N N
37 C04 H3 C H sing 1.08 N N
38 C09 H4 C H sing 1.09 N N
39 C12 H5 C H sing 1.08 N N
40 C29 H6 C H sing 1.09 N N
41 C29 H7 C H sing 1.09 N N
42 C29 H8 C H sing 1.09 N N
43 N01 H9 N H sing 0.97 N N
44 N01 H10 N H sing 0.97 N N
45 N08 H11 N H sing 0.97 N N
46 N15 H12 N H sing 0.97 N N



QOP : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
QOP 6v34 Open in New Window Bound ligand 2 1
QOP 8f7o Open in New Window Bound ligand 2 1