Chemical Components in the PDB

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QP1 : Summary

Code

QP1

One-letter code

X

Molecule name

N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[[4-[4-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide

Formula

C27 H28 F N5 O3 S

Formal charge

0

Molecular weight

521.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
SMILES CACTVS 3.385 CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC

IUPAC InChI

InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)

IUPAC InChI key

ROSRKSKXAAIZOG-UHFFFAOYSA-N
QP1

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-05

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned



QP1 : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N Y N 0 3.751 3.073 0.284
2 C18 C C2 N N N 0 6.998 -1.224 0.162
3 C19 C C3 N Y N 0 -1.453 -0.886 -0.166
4 C20 C C4 N Y N 0 -0.082 -1.077 -0.257
5 C21 C C5 N Y N 0 0.771 -0.171 0.383
6 C24 C C6 N Y N 0 -6.441 -1.401 -0.292
7 C25 C C7 N Y N 0 -5.872 -2.655 -0.405
8 C30 C C10 N Y N 0 -4.27 -0.391 -0.511
9 C27 C C8 N Y N 0 -3.699 -1.649 -0.631
10 C29 C C9 N N N 0 -4.83 -5.141 -0.62
11 C31 C C11 N N N 0 -7.389 1.158 0.421
12 C32 C C12 N N N 0 -8.08 2.497 0.426
13 C33 C C13 N N N 0 -9.374 2.4 1.238
14 C35 C C14 N N N 0 8.306 -2.016 0.222
15 O36 O O1 N N N 0 9.407 -1.137 -0.015
16 C01 C C15 N Y N 0 1.727 2.46 -0.879
17 C03 C C16 N Y N 0 1.461 3.794 -1.107
18 C06 C C17 N Y N 0 2.339 4.766 -0.654
19 C09 C C18 N Y N 0 3.479 4.404 0.046
20 C13 C C19 N Y N 0 2.876 2.09 -0.18
21 C14 C C20 N Y N 0 3.167 0.659 0.068
22 C15 C C21 N Y N 0 2.235 -0.331 0.314
23 C16 C C22 N Y N 0 4.268 -1.195 0.339
24 C22 C C23 N Y N 0 0.195 0.896 1.091
25 C37 C C27 N N N 0 10.682 -1.781 0.02
26 C23 C C24 N Y N 0 -1.176 1.011 1.131
27 C26 C C25 N Y N 0 -4.504 -2.785 -0.575
28 C28 C C26 N Y N 0 -5.643 -0.266 -0.346
29 F34 F F1 N N N 0 2.074 6.071 -0.881
30 N02 N N1 N Y N 0 2.95 -1.504 0.484
31 N04 N N2 N Y N 0 4.385 0.088 0.087
32 N07 N N3 N Y N 0 -1.951 0.14 0.51
33 N10 N N4 N N N 0 -2.315 -1.777 -0.797
34 N12 N N5 N N N 0 -6.223 1.004 -0.236
35 O05 O O2 N N N 0 -3.945 -4.02 -0.686
36 O08 O O3 N N N 0 -7.883 0.218 1.008
37 S17 S S1 N N N 0 5.603 -2.337 0.463
38 H1 H H1 N N N 0 4.642 2.791 0.826
39 H2 H H2 N N N 0 7.011 -0.444 0.924
40 H3 H H3 N N N 0 6.894 -0.769 -0.823
41 H4 H H4 N N N 0 0.32 -1.911 -0.813
42 H5 H H5 N N N 0 -7.509 -1.303 -0.164
43 H6 H H6 N N N 0 -6.496 -3.536 -0.362
44 H7 H H7 N N N 0 -5.348 -5.139 0.339
45 H8 H H8 N N N 0 -5.56 -5.075 -1.427
46 H9 H H9 N N N 0 -4.258 -6.062 -0.722
47 H10 H H10 N N N 0 -3.649 0.492 -0.554
48 H11 H H11 N N N 0 -7.424 3.243 0.876
49 H12 H H12 N N N 0 -8.314 2.789 -0.597
50 H13 H H13 N N N 0 -10.03 1.655 0.788
51 H14 H H14 N N N 0 -9.14 2.108 2.261
52 H15 H H15 N N N 0 -9.874 3.369 1.242
53 H16 H H16 N N N 0 8.41 -2.471 1.207
54 H17 H H17 N N N 0 8.293 -2.796 -0.539
55 H18 H H18 N N N 0 1.046 1.703 -1.24
56 H19 H H19 N N N 0 0.572 4.082 -1.649
57 H20 H H20 N N N 0 4.155 5.165 0.405
58 H21 H H21 N N N 0 0.82 1.616 1.599
59 H22 H H22 N N N 0 -1.625 1.832 1.671
60 H23 H H23 N N N 0 11.465 -1.046 -0.169
61 H24 H H24 N N N 0 10.836 -2.231 1.001
62 H25 H H25 N N N 0 10.719 -2.556 -0.745
63 H26 H H26 N N N 0 2.581 -2.381 0.673
64 H28 H H28 N N N 0 -1.957 -2.488 -1.351
65 H29 H H29 N N N 0 -5.785 1.773 -0.633



QP1 : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F34 C06 F C sing 1.35 N N
2 C29 O05 C O sing 1.43 N N
3 C09 C06 C C doub 1.39 N Y
4 C09 C11 C C sing 1.38 N Y
5 C23 N07 C N doub 1.32 N Y
6 C23 C22 C C sing 1.38 N Y
7 N07 C19 N C sing 1.33 N Y
8 C06 C03 C C sing 1.39 N Y
9 O05 C26 O C sing 1.36 N N
10 C11 C13 C C doub 1.4 N Y
11 C22 C21 C C doub 1.4 N Y
12 C19 N10 C N sing 1.39 N N
13 C19 C20 C C doub 1.39 N Y
14 N10 C27 N C sing 1.4 N N
15 C03 C01 C C doub 1.38 N Y
16 C26 C27 C C doub 1.39 N Y
17 C26 C25 C C sing 1.38 N Y
18 C27 C30 C C sing 1.39 N Y
19 C13 C01 C C sing 1.39 N Y
20 C13 C14 C C sing 1.48 N N
21 C21 C20 C C sing 1.4 N Y
22 C21 C15 C C sing 1.47 N N
23 C25 C24 C C doub 1.38 N Y
24 C14 C15 C C doub 1.38 N Y
25 C14 N04 C N sing 1.35 N Y
26 C15 N02 C N sing 1.38 N Y
27 C30 C28 C C doub 1.39 N Y
28 C24 C28 C C sing 1.39 N Y
29 C28 N12 C N sing 1.4 N N
30 N04 C16 N C doub 1.31 N Y
31 N02 C16 N C sing 1.36 N Y
32 C16 S17 C S sing 1.76 N N
33 N12 C31 N C sing 1.35 N N
34 O08 C31 O C doub 1.21 N N
35 C31 C32 C C sing 1.51 N N
36 S17 C18 S C sing 1.81 N N
37 C35 O36 C O sing 1.43 N N
38 C35 C18 C C sing 1.53 N N
39 C37 O36 C O sing 1.43 N N
40 C32 C33 C C sing 1.53 N N
41 C11 H1 C H sing 1.08 N N
42 C18 H2 C H sing 1.09 N N
43 C18 H3 C H sing 1.09 N N
44 C20 H4 C H sing 1.08 N N
45 C24 H5 C H sing 1.08 N N
46 C25 H6 C H sing 1.08 N N
47 C29 H7 C H sing 1.09 N N
48 C29 H8 C H sing 1.09 N N
49 C29 H9 C H sing 1.09 N N
50 C30 H10 C H sing 1.08 N N
51 C32 H11 C H sing 1.09 N N
52 C32 H12 C H sing 1.09 N N
53 C33 H13 C H sing 1.09 N N
54 C33 H14 C H sing 1.09 N N
55 C33 H15 C H sing 1.09 N N
56 C35 H16 C H sing 1.09 N N
57 C35 H17 C H sing 1.09 N N
58 C01 H18 C H sing 1.08 N N
59 C03 H19 C H sing 1.08 N N
60 C09 H20 C H sing 1.08 N N
61 C22 H21 C H sing 1.08 N N
62 C23 H22 C H sing 1.08 N N
63 C37 H23 C H sing 1.09 N N
64 C37 H24 C H sing 1.09 N N
65 C37 H25 C H sing 1.09 N N
66 N02 H26 N H sing 0.97 N N
67 N10 H28 N H sing 0.97 N N
68 N12 H29 N H sing 0.97 N N



QP1 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
QP1 6v66 Open in New Window Bound ligand 4 1
QP1 6vhp Open in New Window Bound ligand 1 1