Chemical Components in the PDB

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9MC : Summary

Code

9MC

One-letter code

X

Molecule name

2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Formula

C27 H29 N O3 S

Formal charge

0

Molecular weight

447.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
Canonical SMILES CACTVS 3.385 OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@H]4C[C@H]4c5ccccn5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)[C@@H]2C[C@@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO

IUPAC InChI

InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1

IUPAC InChI key

SQNBJZZENOHHKX-CLJLJLNGSA-N
9MC

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-03

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned



9MC : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N N N 0 -5.482 -0.813 -1.493
2 C12 C C2 N Y N 0 2.874 -1.851 -0.415
3 C13 C C3 N N N 0 7.288 0.365 -0.888
4 C14 C C4 N N N 0 5.762 0.25 -0.858
5 C15 C C5 N Y N 0 3.508 -0.917 0.385
6 C17 C C6 N Y N 0 -0.739 -0.993 0.177
7 C18 C C7 N Y N 0 -1.492 -0.084 0.918
8 C19 C C8 S N N 0 -3.685 0.87 1.645
9 C20 C C9 N Y N 0 -2.87 -0.111 0.844
10 N1 N N1 N Y N 0 -2.843 2.966 -0.911
11 C5 C C10 N N N 0 -6.891 -1.456 -1.509
12 C6 C C11 N Y N 0 -3.503 -1.038 0.036
13 C7 C C12 N Y N 0 -2.761 -1.942 -0.702
14 C9 C C13 N Y N 0 0.743 -0.969 0.252
15 O3 O O1 N N N 0 5.658 -2.214 0.159
16 S1 S S1 N N N 0 5.267 -0.884 0.469
17 O2 O O2 N N N 0 5.547 -0.315 1.741
18 O1 O O3 N N N 0 7.677 1.259 -1.933
19 C16 C C14 N Y N 0 2.766 -0.009 1.118
20 C10 C C15 N Y N 0 1.387 -0.031 1.056
21 C11 C C16 N Y N 0 1.495 -1.877 -0.489
22 C8 C C17 N Y N 0 -1.383 -1.928 -0.632
23 C1 C C18 N N N 0 -5.008 -1.063 -0.04
24 C3 C C19 N N N 0 -5.543 -2.47 0.296
25 C4 C C20 N N N 0 -6.74 -2.721 -0.638
26 C27 C C21 R N N 0 -3.464 2.36 1.374
27 C21 C C22 N N N 0 -2.945 1.733 2.67
28 C22 C C23 N Y N 0 -2.448 2.733 0.325
29 C23 C C24 N Y N 0 -1.113 2.826 0.67
30 C24 C C25 N Y N 0 -0.186 3.169 -0.302
31 C25 C C26 N Y N 0 -0.639 3.407 -1.591
32 C26 C C27 N Y N 0 -1.99 3.295 -1.861
33 H1 H H1 N N N 0 -4.823 -1.311 -2.205
34 H2 H H2 N N N 0 -5.539 0.255 -1.703
35 H3 H H3 N N N 0 3.458 -2.557 -0.986
36 H4 H H4 N N N 0 7.642 0.748 0.069
37 H5 H H5 N N N 0 7.722 -0.618 -1.069
38 H6 H H6 N N N 0 5.327 1.234 -0.677
39 H7 H H7 N N N 0 5.408 -0.133 -1.815
40 H8 H H8 N N N 0 -0.998 0.639 1.549
41 H9 H H9 N N N 0 -4.696 0.549 1.895
42 H10 H H10 N N N 0 -7.624 -0.778 -1.072
43 H11 H H11 N N N 0 -7.177 -1.723 -2.526
44 H12 H H12 N N N 0 -3.261 -2.666 -1.328
45 H13 H H13 N N N 0 8.634 1.38 -2.011
46 H14 H H14 N N N 0 3.266 0.718 1.741
47 H15 H H15 N N N 0 0.808 0.679 1.629
48 H16 H H16 N N N 0 1.001 -2.607 -1.114
49 H17 H H17 N N N 0 -0.804 -2.634 -1.208
50 H18 H H18 N N N 0 -5.436 -0.32 0.633
51 H19 H H19 N N N 0 -4.768 -3.216 0.118
52 H20 H H20 N N N 0 -5.865 -2.509 1.336
53 H21 H H21 N N N 0 -7.644 -2.88 -0.051
54 H22 H H22 N N N 0 -6.546 -3.588 -1.269
55 H23 H H23 N N N 0 -4.33 3.018 1.445
56 H24 H H24 N N N 0 -3.47 1.979 3.593
57 H25 H H25 N N N 0 -1.869 1.591 2.764
58 H26 H H26 N N N 0 -0.796 2.634 1.685
59 H27 H H27 N N N 0 0.863 3.25 -0.062
60 H28 H H28 N N N 0 0.055 3.677 -2.373
61 H29 H H29 N N N 0 -2.351 3.478 -2.863



9MC : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C5 C C sing 1.54 N N
2 C4 C3 C C sing 1.54 N N
3 C5 C2 C C sing 1.55 N N
4 C3 C1 C C sing 1.54 N N
5 C7 C8 C C doub 1.38 N Y
6 C7 C6 C C sing 1.38 N Y
7 C2 C1 C C sing 1.55 N N
8 O1 C13 O C sing 1.43 N N
9 C8 C17 C C sing 1.39 N Y
10 C1 C6 C C sing 1.51 N N
11 C13 C14 C C sing 1.53 N N
12 C6 C20 C C doub 1.38 N Y
13 C10 C16 C C doub 1.38 N Y
14 C10 C9 C C sing 1.39 N Y
15 C16 C15 C C sing 1.38 N Y
16 C17 C9 C C sing 1.48 N N
17 C17 C18 C C doub 1.39 N Y
18 C9 C11 C C doub 1.39 N Y
19 C14 S1 C S sing 1.81 N N
20 C20 C18 C C sing 1.38 N Y
21 C20 C19 C C sing 1.51 N N
22 O2 S1 O S doub 1.42 N N
23 C15 S1 C S sing 1.76 N N
24 C15 C12 C C doub 1.38 N Y
25 S1 O3 S O doub 1.42 N N
26 C11 C12 C C sing 1.38 N Y
27 C26 N1 C N doub 1.32 N Y
28 C26 C25 C C sing 1.38 N Y
29 N1 C22 N C sing 1.32 N Y
30 C19 C21 C C sing 1.53 N N
31 C19 C27 C C sing 1.53 N N
32 C21 C27 C C sing 1.53 N N
33 C25 C24 C C doub 1.39 N Y
34 C22 C27 C C sing 1.51 N N
35 C22 C23 C C doub 1.38 N Y
36 C24 C23 C C sing 1.39 N Y
37 C2 H1 C H sing 1.09 N N
38 C2 H2 C H sing 1.09 N N
39 C12 H3 C H sing 1.08 N N
40 C13 H4 C H sing 1.09 N N
41 C13 H5 C H sing 1.09 N N
42 C14 H6 C H sing 1.09 N N
43 C14 H7 C H sing 1.09 N N
44 C18 H8 C H sing 1.08 N N
45 C19 H9 C H sing 1.09 N N
46 C5 H10 C H sing 1.09 N N
47 C5 H11 C H sing 1.09 N N
48 C7 H12 C H sing 1.08 N N
49 O1 H13 O H sing 0.97 N N
50 C16 H14 C H sing 1.08 N N
51 C10 H15 C H sing 1.08 N N
52 C11 H16 C H sing 1.08 N N
53 C8 H17 C H sing 1.08 N N
54 C1 H18 C H sing 1.09 N N
55 C3 H19 C H sing 1.09 N N
56 C3 H20 C H sing 1.09 N N
57 C4 H21 C H sing 1.09 N N
58 C4 H22 C H sing 1.09 N N
59 C27 H23 C H sing 1.09 N N
60 C21 H24 C H sing 1.09 N N
61 C21 H25 C H sing 1.09 N N
62 C23 H26 C H sing 1.08 N N
63 C24 H27 C H sing 1.08 N N
64 C25 H28 C H sing 1.08 N N
65 C26 H29 C H sing 1.08 N N



9MC : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
9MC 5zyk Open in New Window Bound ligand 1 1
9MC 5zyl Open in New Window Bound ligand 1 1