Chemical Components in the PDB

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77I : Summary

Code

77I

One-letter code

X

Molecule name

(1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,4S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits 2.0.7 (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-~{N}-(4-methoxyphenyl)-6-[4-(3-piperidin-1-ylpropoxy)phenyl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

Formula

C35 H39 F3 N2 O6 S

Formal charge

0

Molecular weight

672.754 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
SMILES CACTVS 3.385 COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O

IUPAC InChI

InChI=1S/C35H39F3N2O6S/c1-44-28-16-10-26(11-17-28)40(23-35(36,37)38)47(42,43)31-22-30-32(24-6-12-27(41)13-7-24)33(34(31)46-30)25-8-14-29(15-9-25)45-21-5-20-39-18-3-2-4-19-39/h6-17,30-31,34,41H,2-5,18-23H2,1H3/t30-,31+,34+/m0/s1

IUPAC InChI key

XSGCNDCZUDNZNQ-BEJSXWRTSA-N
77I

wwPDB Information

Atom count

86 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-11

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned



77I : Atoms of Molecule

Total Number of Atoms: 86
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 8.783 -1.74 2.533
2 C13 C C2 N Y N 0 7.661 -0.243 1.065
3 C15 C C3 N Y N 0 5.332 0.162 1.462
4 C17 C C4 N Y N 0 5.298 1.023 0.373
5 C20 C C5 N Y N 0 -1.318 -5.575 1.226
6 C21 C C6 N Y N 0 -1.575 -5.364 -0.123
7 C22 C C7 N Y N 0 -0.932 -4.35 -0.799
8 C24 C C8 N Y N 0 -3.373 -0.607 -2.586
9 C26 C C9 N Y N 0 -3.311 -0.364 -0.191
10 C28 C C10 N Y N 0 -1.323 -0.983 -1.39
11 C01 C C11 N N N 0 4.482 3.938 0.835
12 C02 C C12 N N N 0 -10.16 1.366 2.134
13 C03 C C13 N N N 0 -11.657 1.574 1.89
14 C04 C C14 N N N 0 -11.866 2.87 1.103
15 C05 C C15 N N N 0 -11.085 2.792 -0.212
16 C06 C C16 N N N 0 -9.605 2.549 0.093
17 C07 C C17 N N N 0 -8.041 0.96 1.037
18 C08 C C18 N N N 0 -7.403 0.653 -0.319
19 C09 C C19 N N N 0 -5.927 0.303 -0.12
20 C11 C C20 N Y N 0 6.451 1.254 -0.365
21 C12 C C21 N Y N 0 7.628 0.617 -0.023
22 C14 C C22 N Y N 0 6.511 -0.469 1.806
23 C16 C C23 N N N 0 3.559 2.718 0.879
24 C18 C C24 N Y N 0 0.235 -3.748 1.233
25 C19 C C25 N Y N 0 -0.413 -4.765 1.9
26 C23 C C26 N Y N 0 -2.036 -0.939 -2.592
27 C25 C C27 N Y N 0 -4.013 -0.317 -1.388
28 C27 C C28 N Y N 0 -1.974 -0.699 -0.186
29 C29 C C29 N Y N 0 -0.02 -3.532 -0.124
30 C30 C C30 S N N 0 2.172 -2.335 -1.122
31 C31 C C31 N N N 0 0.67 -2.446 -0.842
32 C32 C C32 N N N 0 2.68 -1.206 -0.172
33 C33 C C33 N N N 0 0.106 -1.342 -1.391
34 C34 C C34 S N N 0 1.257 -0.545 -2.011
35 C35 C C35 R N N 0 2.034 0.057 -0.8
36 F01 F F1 N N N 0 5.747 3.582 1.314
37 F02 F F2 N N N 0 4.593 4.39 -0.485
38 F03 F F3 N N N 0 3.949 4.955 1.633
39 N01 N N1 N N N 0 -9.458 1.297 0.846
40 N02 N N2 N N N 0 4.103 1.662 0.022
41 O01 O O1 N N N 0 4.289 0.555 -2.137
42 O02 O O2 N N N 0 2.708 2.43 -1.817
43 O03 O O3 N N N 0 8.821 -0.869 1.401
44 O04 O O4 N N N 0 -5.331 0.015 -1.387
45 O05 O O5 N N N 0 -1.959 -6.573 1.889
46 O06 O O6 N N N 0 2.157 -1.633 -2.411
47 S01 S S1 N N N 0 3.305 1.224 -1.361
48 H1 H H1 N N N 0 9.77 -2.174 2.691
49 H2 H H2 N N N 0 8.488 -1.176 3.417
50 H3 H H3 N N N 0 8.061 -2.537 2.353
51 H4 H H4 N N N 0 4.435 -0.018 2.036
52 H5 H H5 N N N 0 -2.279 -5.997 -0.643
53 H6 H H6 N N N 0 -1.132 -4.187 -1.847
54 H7 H H7 N N N 0 -3.924 -0.569 -3.514
55 H8 H H8 N N N 0 -3.812 -0.136 0.738
56 H9 H H9 N N N 0 -9.769 2.2 2.717
57 H10 H H10 N N N 0 -10.007 0.436 2.682
58 H11 H H11 N N N 0 -12.052 0.734 1.319
59 H12 H H12 N N N 0 -12.176 1.64 2.846
60 H13 H H13 N N N 0 -12.927 3.0 0.889
61 H14 H H14 N N N 0 -11.507 3.715 1.691
62 H15 H H15 N N N 0 -11.471 1.971 -0.816
63 H16 H H16 N N N 0 -11.196 3.729 -0.758
64 H17 H H17 N N N 0 -9.049 2.478 -0.841
65 H18 H H18 N N N 0 -9.216 3.377 0.686
66 H19 H H19 N N N 0 -7.959 0.087 1.684
67 H20 H H20 N N N 0 -7.526 1.803 1.498
68 H21 H H21 N N N 0 -7.918 -0.19 -0.78
69 H22 H H22 N N N 0 -7.485 1.526 -0.966
70 H23 H H23 N N N 0 -5.412 1.145 0.341
71 H24 H H24 N N N 0 -5.845 -0.571 0.526
72 H25 H H25 N N N 0 6.426 1.923 -1.212
73 H26 H H26 N N N 0 8.524 0.79 -0.602
74 H27 H H27 N N N 0 6.538 -1.138 2.653
75 H28 H H28 N N N 0 3.488 2.354 1.904
76 H29 H H29 N N N 0 2.568 3.0 0.524
77 H30 H H30 N N N 0 0.938 -3.119 1.758
78 H31 H H31 N N N 0 -0.217 -4.933 2.949
79 H32 H H32 N N N 0 -1.539 -1.165 -3.524
80 H33 H H33 N N N 0 -1.428 -0.731 0.745
81 H34 H H34 N N N 0 2.737 -3.266 -1.093
82 H36 H H36 N N N 0 2.321 -1.363 0.845
83 H37 H H37 N N N 0 3.768 -1.14 -0.194
84 H39 H H39 N N N 0 0.974 0.164 -2.789
85 H40 H H40 N N N 0 1.351 0.535 -0.098
86 H42 H H42 N N N 0 -2.797 -6.305 2.289



77I : Chemical Bonds

Total Number of Bonds: 91
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F03 C01 F C sing 1.4 N N
2 C01 F02 C F sing 1.4 N N
3 C01 F01 C F sing 1.4 N N
4 C01 C16 C C sing 1.53 N N
5 C16 N02 C N sing 1.46 N N
6 C21 C22 C C doub 1.38 N Y
7 C21 C20 C C sing 1.39 N Y
8 O05 C20 O C sing 1.36 N N
9 C22 C29 C C sing 1.4 N Y
10 C20 C19 C C doub 1.39 N Y
11 C30 O06 C O sing 1.47 N N
12 C30 C32 C C sing 1.56 N N
13 C30 C31 C C sing 1.53 N N
14 O06 C34 O C sing 1.47 N N
15 N02 C17 N C sing 1.4 N N
16 N02 S01 N S sing 1.66 N N
17 C32 C35 C C sing 1.55 N N
18 C29 C31 C C sing 1.47 N N
19 C29 C18 C C doub 1.4 N Y
20 C15 C17 C C doub 1.39 N Y
21 C15 C14 C C sing 1.38 N Y
22 C19 C18 C C sing 1.38 N Y
23 C31 C33 C C doub 1.36 N N
24 C17 C11 C C sing 1.39 N Y
25 O02 S01 O S doub 1.42 N N
26 C14 C13 C C doub 1.39 N Y
27 S01 C35 S C sing 1.81 N N
28 S01 O01 S O doub 1.42 N N
29 C11 C12 C C doub 1.38 N Y
30 C34 C35 C C sing 1.56 N N
31 C34 C33 C C sing 1.53 N N
32 C13 C12 C C sing 1.39 N Y
33 C13 O03 C O sing 1.36 N N
34 C10 O03 C O sing 1.43 N N
35 C33 C28 C C sing 1.47 N N
36 C28 C27 C C doub 1.4 N Y
37 C28 C23 C C sing 1.4 N Y
38 C27 C26 C C sing 1.38 N Y
39 C23 C24 C C doub 1.38 N Y
40 C26 C25 C C doub 1.39 N Y
41 C24 C25 C C sing 1.39 N Y
42 C25 O04 C O sing 1.36 N N
43 O04 C09 O C sing 1.43 N N
44 C09 C08 C C sing 1.53 N N
45 C07 C08 C C sing 1.53 N N
46 C07 N01 C N sing 1.47 N N
47 N01 C02 N C sing 1.47 N N
48 N01 C06 N C sing 1.47 N N
49 C02 C03 C C sing 1.53 N N
50 C06 C05 C C sing 1.53 N N
51 C03 C04 C C sing 1.53 N N
52 C05 C04 C C sing 1.53 N N
53 C10 H1 C H sing 1.09 N N
54 C10 H2 C H sing 1.09 N N
55 C10 H3 C H sing 1.09 N N
56 C15 H4 C H sing 1.08 N N
57 C21 H5 C H sing 1.08 N N
58 C22 H6 C H sing 1.08 N N
59 C24 H7 C H sing 1.08 N N
60 C26 H8 C H sing 1.08 N N
61 C02 H9 C H sing 1.09 N N
62 C02 H10 C H sing 1.09 N N
63 C03 H11 C H sing 1.09 N N
64 C03 H12 C H sing 1.09 N N
65 C04 H13 C H sing 1.09 N N
66 C04 H14 C H sing 1.09 N N
67 C05 H15 C H sing 1.09 N N
68 C05 H16 C H sing 1.09 N N
69 C06 H17 C H sing 1.09 N N
70 C06 H18 C H sing 1.09 N N
71 C07 H19 C H sing 1.09 N N
72 C07 H20 C H sing 1.09 N N
73 C08 H21 C H sing 1.09 N N
74 C08 H22 C H sing 1.09 N N
75 C09 H23 C H sing 1.09 N N
76 C09 H24 C H sing 1.09 N N
77 C11 H25 C H sing 1.08 N N
78 C12 H26 C H sing 1.08 N N
79 C14 H27 C H sing 1.08 N N
80 C16 H28 C H sing 1.09 N N
81 C16 H29 C H sing 1.09 N N
82 C18 H30 C H sing 1.08 N N
83 C19 H31 C H sing 1.08 N N
84 C23 H32 C H sing 1.08 N N
85 C27 H33 C H sing 1.08 N N
86 C30 H34 C H sing 1.09 N N
87 C32 H36 C H sing 1.09 N N
88 C32 H37 C H sing 1.09 N N
89 C34 H39 C H sing 1.09 N N
90 C35 H40 C H sing 1.09 N N
91 O05 H42 O H sing 0.97 N N



77I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
77I 7rrz Open in New Window Bound ligand 4 1