Chemical Components in the PDB

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1F0 : Summary

Code

1F0

One-letter code

X

Molecule name

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone

Synonyms

RO5045337, RG7112

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
OpenEye OEToolkits 1.7.6 [(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

Formula

C38 H48 Cl2 N4 O4 S

Formal charge

0

Molecular weight

727.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C
SMILES CACTVS 3.370 CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C
Canonical SMILES CACTVS 3.370 CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(cc5)Cl)C(C)(C)C

IUPAC InChI

InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1

IUPAC InChI key

QBGKPEROWUKSBK-QPPIDDCLSA-N
1F0

wwPDB Information

Atom count

97 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-10

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned



1F0 : Atoms of Molecule

Total Number of Atoms: 97
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N N N 0 -0.544 1.262 0.272
2 C11 C C11 N N N 0 1.672 2.311 0.239
3 C12 C C12 N N N 0 2.901 1.71 -0.442
4 C13 C C13 N N N 0 2.55 -0.432 0.641
5 C14 C C14 N N N 0 1.306 0.085 1.371
6 C15 C C15 N N N 0 4.763 0.197 -0.114
7 C16 C C16 N N N 0 5.828 1.284 0.044
8 C17 C C17 N N N 0 7.158 0.781 -0.52
9 C19 C C19 N N N 0 9.881 1.271 -1.054
10 C2 C C2 N N N 0 -2.766 0.358 0.642
11 C21 C C21 N Y N 0 -3.5 1.468 -0.0010
12 C22 C C22 N Y N 0 -4.312 1.223 -1.11
13 C23 C C23 N Y N 0 -4.994 2.263 -1.705
14 C24 C C24 N Y N 0 -4.877 3.55 -1.208
15 C25 C C25 N Y N 0 -4.077 3.805 -0.112
16 C26 C C26 N Y N 0 -3.388 2.77 0.502
17 C28 C C28 N N N 0 -2.54 4.371 2.039
18 C29 C C29 N N N 0 -1.616 4.454 3.256
19 C30 C C30 N N N 0 -5.628 4.679 -1.867
20 C31 C C31 N N N 0 -4.631 5.677 -2.459
21 C32 C C32 N N N 0 -6.514 4.12 -2.982
22 C33 C C33 N N N 0 -6.501 5.386 -0.828
23 C4 C C4 S N N 0 -2.364 -1.592 1.726
24 C41 C C41 N Y N 0 -2.447 -2.932 1.042
25 C42 C C42 N Y N 0 -1.949 -4.06 1.668
26 C43 C C43 N Y N 0 -2.025 -5.289 1.041
27 C44 C C44 N Y N 0 -2.601 -5.391 -0.213
28 C45 C C45 N Y N 0 -3.099 -4.263 -0.839
29 C46 C C46 N Y N 0 -3.027 -3.035 -0.209
30 C47 C C47 N N N 0 -2.566 -1.748 3.234
31 C5 C C5 R N N 0 -1.009 -0.919 1.43
32 C51 C C51 N Y N 0 -0.166 -1.791 0.537
33 C52 C C52 N Y N 0 -0.082 -1.518 -0.816
34 C53 C C53 N Y N 0 0.695 -2.315 -1.635
35 C54 C C54 N Y N 0 1.381 -3.392 -1.103
36 C55 C C55 N Y N 0 1.292 -3.668 0.25
37 C56 C C56 N Y N 0 0.519 -2.868 1.069
38 C57 C C57 N N N 0 -0.269 -0.601 2.731
39 CL4 CL CL4 N N N 0 -2.697 -6.935 -1.001
40 CL5 CL CL5 N N N 0 2.352 -4.398 -2.132
41 H1 H H1 N N N 0 0.699 -1.101 2.73
42 H10 H H10 N N N 0 0.449 -3.083 2.125
43 H11 H H11 N N N 0 1.828 -4.509 0.666
44 H12 H H12 N N N 0 0.764 -2.099 -2.691
45 H13 H H13 N N N 0 -0.617 -0.677 -1.231
46 H14 H H14 N N N 0 -1.5 -3.98 2.647
47 H15 H H15 N N N 0 -1.636 -6.17 1.53
48 H16 H H16 N N N 0 -3.549 -4.342 -1.818
49 H17 H H17 N N N 0 -3.417 -2.154 -0.697
50 H18 H H18 N N N 0 1.579 0.41 2.375
51 H19 H H19 N N N 0 0.56 -0.708 1.431
52 H2 H H2 N N N 0 -0.122 0.476 2.811
53 H20 H H20 N N N 0 3.031 -1.202 1.243
54 H21 H H21 N N N 0 2.258 -0.851 -0.322
55 H23 H H23 N N N 0 3.637 2.493 -0.624
56 H24 H H24 N N N 0 2.605 1.26 -1.389
57 H25 H H25 N N N 0 1.169 2.99 -0.45
58 H26 H H26 N N N 0 1.981 2.855 1.132
59 H27 H H27 N N N 0 -4.405 0.221 -1.5
60 H28 H H28 N N N 0 -5.622 2.072 -2.563
61 H29 H H29 N N N 0 -5.87 5.784 -0.034
62 H3 H H3 N N N 0 -0.858 -0.951 3.579
63 H30 H H30 N N N 0 -7.044 6.202 -1.305
64 H31 H H31 N N N 0 -7.211 4.674 -0.406
65 H32 H H32 N N N 0 -4.009 5.173 -3.199
66 H33 H H33 N N N 0 -5.174 6.493 -2.936
67 H34 H H34 N N N 0 -4.0 6.075 -1.665
68 H35 H H35 N N N 0 -3.991 4.812 0.271
69 H36 H H36 N N N 0 -2.15 5.005 1.242
70 H37 H H37 N N N 0 -3.538 4.709 2.317
71 H38 H H38 N N N 0 -2.006 3.82 4.052
72 H39 H H39 N N N 0 -0.618 4.116 2.978
73 H4 H H4 N N N 0 -2.548 -0.766 3.707
74 H40 H H40 N N N 0 -1.566 5.486 3.604
75 H41 H H41 N N N 0 -7.262 3.454 -2.552
76 H42 H H42 N N N 0 -7.011 4.941 -3.497
77 H43 H H43 N N N 0 -5.899 3.565 -3.691
78 H44 H H44 N N N 0 5.949 1.523 1.101
79 H45 H H45 N N N 0 5.518 2.178 -0.498
80 H46 H H46 N N N 0 7.468 -0.113 0.021
81 H47 H H47 N N N 0 7.037 0.542 -1.577
82 H48 H H48 N N N 0 9.68 1.018 -2.094
83 H49 H H49 N N N 0 10.73 1.953 -1.003
84 H5 H H5 N N N 0 -3.527 -2.226 3.425
85 H50 H H50 N N N 0 10.111 0.363 -0.496
86 H51 H H51 N N N 0 5.072 -0.696 0.428
87 H52 H H52 N N N 0 4.642 -0.042 -1.171
88 H6 H H6 N N N 0 -1.767 -2.365 3.646
89 N1 N N1 N N N 0 -1.392 0.321 0.734
90 N10 N N10 N N N 0 0.758 1.222 0.615
91 N12 N N12 N N N 0 3.486 0.68 0.428
92 N3 N N3 N N N 0 -3.356 -0.664 1.168
93 O10 O O10 N N N 0 -0.954 2.145 -0.455
94 O17 O O17 N N N 0 8.061 3.177 -1.148
95 O18 O O18 N N N 0 8.655 2.276 1.053
96 O27 O O27 N N N 0 -2.605 3.018 1.582
97 S17 S S17 N N N 0 8.42 2.07 -0.333



1F0 : Chemical Bonds

Total Number of Bonds: 101
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL5 C54 CL C sing 1.74 N N
2 C53 C54 C C doub 1.38 N Y
3 C53 C52 C C sing 1.38 N Y
4 C54 C55 C C sing 1.38 N Y
5 C52 C51 C C doub 1.38 N Y
6 CL4 C44 CL C sing 1.74 N N
7 C55 C56 C C doub 1.38 N Y
8 C44 C43 C C doub 1.38 N Y
9 C44 C45 C C sing 1.38 N Y
10 C51 C56 C C sing 1.38 N Y
11 C51 C5 C C sing 1.51 N N
12 C43 C42 C C sing 1.38 N Y
13 C45 C46 C C doub 1.38 N Y
14 C57 C5 C C sing 1.53 N N
15 O10 C10 O C doub 1.22 N N
16 C42 C41 C C doub 1.38 N Y
17 C29 C28 C C sing 1.53 N N
18 C5 C4 C C sing 1.54 N N
19 C5 N1 C N sing 1.47 N N
20 C46 C41 C C sing 1.38 N Y
21 C41 C4 C C sing 1.51 N N
22 C10 N1 C N sing 1.35 N N
23 C10 N10 C N sing 1.35 N N
24 C4 C47 C C sing 1.53 N N
25 C4 N3 C N sing 1.47 N N
26 N1 C2 N C sing 1.38 N N
27 C28 O27 C O sing 1.43 N N
28 O27 C26 O C sing 1.36 N N
29 C14 N10 C N sing 1.47 N N
30 C14 C13 C C sing 1.53 N N
31 N10 C11 N C sing 1.47 N N
32 N3 C2 N C doub 1.29 N N
33 C2 C21 C C sing 1.48 N N
34 C26 C21 C C doub 1.4 N Y
35 C26 C25 C C sing 1.39 N Y
36 C13 N12 C N sing 1.47 N N
37 C11 C12 C C sing 1.53 N N
38 C21 C22 C C sing 1.4 N Y
39 C25 C24 C C doub 1.38 N Y
40 N12 C12 N C sing 1.47 N N
41 N12 C15 N C sing 1.47 N N
42 C22 C23 C C doub 1.38 N Y
43 C24 C23 C C sing 1.38 N Y
44 C24 C30 C C sing 1.51 N N
45 C15 C16 C C sing 1.53 N N
46 C31 C30 C C sing 1.53 N N
47 C33 C30 C C sing 1.53 N N
48 C30 C32 C C sing 1.53 N N
49 C16 C17 C C sing 1.53 N N
50 C17 S17 C S sing 1.81 N N
51 S17 O18 S O doub 1.42 N N
52 S17 O17 S O doub 1.42 N N
53 S17 C19 S C sing 1.81 N N
54 C57 H1 C H sing 1.09 N N
55 C57 H2 C H sing 1.09 N N
56 C57 H3 C H sing 1.09 N N
57 C47 H4 C H sing 1.09 N N
58 C47 H5 C H sing 1.09 N N
59 C47 H6 C H sing 1.09 N N
60 C56 H10 C H sing 1.08 N N
61 C55 H11 C H sing 1.08 N N
62 C53 H12 C H sing 1.08 N N
63 C52 H13 C H sing 1.08 N N
64 C42 H14 C H sing 1.08 N N
65 C43 H15 C H sing 1.08 N N
66 C45 H16 C H sing 1.08 N N
67 C46 H17 C H sing 1.08 N N
68 C14 H18 C H sing 1.09 N N
69 C14 H19 C H sing 1.09 N N
70 C13 H20 C H sing 1.09 N N
71 C13 H21 C H sing 1.09 N N
72 C12 H23 C H sing 1.09 N N
73 C12 H24 C H sing 1.09 N N
74 C11 H25 C H sing 1.09 N N
75 C11 H26 C H sing 1.09 N N
76 C22 H27 C H sing 1.08 N N
77 C23 H28 C H sing 1.08 N N
78 C33 H29 C H sing 1.09 N N
79 C33 H30 C H sing 1.09 N N
80 C33 H31 C H sing 1.09 N N
81 C31 H32 C H sing 1.09 N N
82 C31 H33 C H sing 1.09 N N
83 C31 H34 C H sing 1.09 N N
84 C25 H35 C H sing 1.08 N N
85 C28 H36 C H sing 1.09 N N
86 C28 H37 C H sing 1.09 N N
87 C29 H38 C H sing 1.09 N N
88 C29 H39 C H sing 1.09 N N
89 C29 H40 C H sing 1.09 N N
90 C32 H41 C H sing 1.09 N N
91 C32 H42 C H sing 1.09 N N
92 C32 H43 C H sing 1.09 N N
93 C16 H44 C H sing 1.09 N N
94 C16 H45 C H sing 1.09 N N
95 C17 H46 C H sing 1.09 N N
96 C17 H47 C H sing 1.09 N N
97 C19 H48 C H sing 1.09 N N
98 C19 H49 C H sing 1.09 N N
99 C19 H50 C H sing 1.09 N N
100 C15 H51 C H sing 1.09 N N
101 C15 H52 C H sing 1.09 N N



1F0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1F0 4ipf Open in New Window Bound ligand 1 1