Chemical Components in the PDB

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J22 : Summary

Code

J22

One-letter code

X

Molecule name

{(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol
OpenEye OEToolkits 2.0.6 [(8~{R},9~{S},10~{S})-9-[4-(2,3-dimethylphenyl)phenyl]-6-(1-methylimidazol-2-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Formula

C27 H34 N4 O3 S

Formal charge

0

Molecular weight

494.649 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(S(N1CC2N(CCCC1)C(CO)C2c4ccc(c3c(c(C)ccc3)C)cc4)(=O)=O)nccn5C
SMILES CACTVS 3.385 Cn1ccnc1[S](=O)(=O)N2CCCCN3[CH](CO)[CH]([CH]3C2)c4ccc(cc4)c5cccc(C)c5C
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=O)c5nccn5C
Canonical SMILES CACTVS 3.385 Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO)[C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)c5nccn5C

IUPAC InChI

InChI=1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)26-24-17-30(14-4-5-15-31(24)25(26)18-32)35(33,34)27-28-13-16-29(27)3/h6-13,16,24-26,32H,4-5,14-15,17-18H2,1-3H3/t24-,25+,26-/m0/s1

IUPAC InChI key

OJXBQVFJQWLDCX-NXCFDTQHSA-N
J22

wwPDB Information

Atom count

69 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-18

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned



J22 : Atoms of Molecule

Total Number of Atoms: 69
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C03 C C1 N Y N 0 -4.288 -1.956 -0.001
2 C05 C C2 N Y N 0 -6.166 -2.46 0.936
3 C06 C C3 N Y N 0 -5.645 -3.609 0.466
4 C08 C C4 N N N 0 -3.532 -4.222 -0.783
5 C10 C C5 N N N 0 -2.182 0.439 1.458
6 C11 C C6 R N N 0 -0.923 1.308 1.158
7 C12 C C7 N N N 0 -3.653 1.496 -0.46
8 C13 C C8 N N N 0 -4.382 2.424 0.519
9 C14 C C9 N N N 0 -3.56 3.721 0.773
10 C15 C C10 N N N 0 -2.231 3.342 1.399
11 C17 C C11 S N N 0 -0.298 2.697 -0.144
12 C18 C C12 N N N 0 -0.395 3.348 -1.525
13 C20 C C13 S N N 0 -0.228 1.146 -0.178
14 C21 C C14 N Y N 0 1.167 0.581 -0.093
15 C22 C C15 N Y N 0 1.51 -0.524 -0.85
16 C23 C C16 N Y N 0 2.786 -1.046 -0.776
17 C24 C C17 N Y N 0 3.729 -0.456 0.064
18 C25 C C18 N Y N 0 5.102 -1.012 0.147
19 C26 C C19 N Y N 0 6.206 -0.172 0.012
20 C27 C C20 N N N 0 6.007 1.304 -0.219
21 C28 C C21 N Y N 0 7.481 -0.694 0.091
22 C29 C C22 N N N 0 8.676 0.213 -0.055
23 C30 C C23 N Y N 0 7.665 -2.048 0.303
24 C31 C C24 N Y N 0 6.573 -2.887 0.438
25 C32 C C25 N Y N 0 5.293 -2.375 0.366
26 C33 C C26 N Y N 0 3.378 0.658 0.824
27 C34 C C27 N Y N 0 2.101 1.174 0.738
28 N04 N N1 N Y N 0 -5.317 -1.466 0.635
29 N07 N N2 N Y N 0 -4.455 -3.29 -0.13
30 N09 N N3 N N N 0 -2.915 0.421 0.201
31 N16 N N4 N N N 0 -1.566 2.478 0.491
32 O01 O O1 N N N 0 -1.748 -1.722 -0.17
33 O19 O O2 N N N 0 -0.407 4.77 -1.381
34 O35 O O3 N N N 0 -3.188 -0.738 -1.961
35 S02 S S1 N N N 0 -2.913 -1.03 -0.598
36 H051 H H1 N N N 0 -7.105 -2.356 1.46
37 H061 H H2 N N N 0 -6.082 -4.594 0.545
38 H083 H H3 N N N 0 -3.79 -4.308 -1.839
39 H081 H H4 N N N 0 -2.512 -3.85 -0.688
40 H082 H H5 N N N 0 -3.608 -5.2 -0.309
41 H102 H H6 N N N 0 -1.889 -0.571 1.743
42 H101 H H7 N N N 0 -2.782 0.896 2.245
43 H111 H H8 N N N 0 -0.285 1.508 2.018
44 H121 H H9 N N N 0 -4.386 1.053 -1.134
45 H122 H H10 N N N 0 -2.953 2.09 -1.047
46 H132 H H11 N N N 0 -5.353 2.692 0.102
47 H131 H H12 N N N 0 -4.53 1.903 1.464
48 H142 H H13 N N N 0 -3.385 4.234 -0.173
49 H141 H H14 N N N 0 -4.11 4.375 1.45
50 H151 H H15 N N N 0 -1.632 4.237 1.566
51 H152 H H16 N N N 0 -2.4 2.826 2.345
52 H171 H H17 N N N 0 0.45 3.162 0.499
53 H181 H H18 N N N 0 0.463 3.051 -2.127
54 H182 H H19 N N N 0 -1.313 3.025 -2.015
55 H201 H H20 N N N 0 -0.838 0.682 -0.952
56 H221 H H21 N N N 0 0.778 -0.981 -1.5
57 H271 H H25 N N N 0 5.076 1.465 -0.762
58 H231 H H22 N N N 0 3.053 -1.909 -1.367
59 H273 H H23 N N N 0 5.962 1.819 0.74
60 H272 H H24 N N N 0 6.84 1.696 -0.803
61 H292 H H26 N N N 0 8.966 0.591 0.925
62 H291 H H27 N N N 0 9.505 -0.345 -0.489
63 H293 H H28 N N N 0 8.42 1.05 -0.705
64 H191 H H35 N N N 0 -0.467 5.249 -2.219
65 H301 H H29 N N N 0 8.664 -2.452 0.364
66 H311 H H30 N N N 0 6.722 -3.943 0.604
67 H321 H H31 N N N 0 4.442 -3.03 0.472
68 H331 H H32 N N N 0 4.105 1.118 1.476
69 H341 H H33 N N N 0 1.827 2.037 1.327



J22 : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O35 S02 O S doub 1.42 N N
2 C06 C05 C C doub 1.35 N Y
3 C06 N07 C N sing 1.37 N Y
4 C05 N04 C N sing 1.34 N Y
5 C08 N07 C N sing 1.47 N N
6 N07 C03 N C sing 1.35 N Y
7 N04 C03 N C doub 1.31 N Y
8 C03 S02 C S sing 1.76 N N
9 S02 O01 S O doub 1.42 N N
10 S02 N09 S N sing 1.66 N N
11 C13 C12 C C sing 1.53 N N
12 C13 C14 C C sing 1.56 N N
13 C12 N09 C N sing 1.46 N N
14 N09 C10 N C sing 1.46 N N
15 C14 C15 C C sing 1.52 N N
16 C10 C11 C C sing 1.56 N N
17 C15 N16 C N sing 1.42 N N
18 C11 N16 C N sing 1.49 N N
19 C11 C20 C C sing 1.51 N N
20 N16 C17 N C sing 1.43 N N
21 C34 C33 C C doub 1.38 N Y
22 C34 C21 C C sing 1.38 N Y
23 C33 C24 C C sing 1.39 N Y
24 C20 C21 C C sing 1.51 N N
25 C20 C17 C C sing 1.55 N N
26 C32 C31 C C doub 1.38 N Y
27 C32 C25 C C sing 1.39 N Y
28 C21 C22 C C doub 1.38 N Y
29 C31 C30 C C sing 1.38 N Y
30 C17 C18 C C sing 1.53 N N
31 C24 C25 C C sing 1.48 N N
32 C24 C23 C C doub 1.39 N Y
33 C25 C26 C C doub 1.39 N Y
34 C22 C23 C C sing 1.38 N Y
35 C30 C28 C C doub 1.38 N Y
36 C18 O19 C O sing 1.43 N N
37 C26 C28 C C sing 1.38 N Y
38 C26 C27 C C sing 1.51 N N
39 C28 C29 C C sing 1.51 N N
40 C05 H051 C H sing 1.08 N N
41 C06 H061 C H sing 1.08 N N
42 C08 H083 C H sing 1.09 N N
43 C08 H081 C H sing 1.09 N N
44 C08 H082 C H sing 1.09 N N
45 C10 H102 C H sing 1.09 N N
46 C10 H101 C H sing 1.09 N N
47 C11 H111 C H sing 1.09 N N
48 C12 H121 C H sing 1.09 N N
49 C12 H122 C H sing 1.09 N N
50 C13 H132 C H sing 1.09 N N
51 C13 H131 C H sing 1.09 N N
52 C14 H142 C H sing 1.09 N N
53 C14 H141 C H sing 1.09 N N
54 C15 H151 C H sing 1.09 N N
55 C15 H152 C H sing 1.09 N N
56 C17 H171 C H sing 1.09 N N
57 C18 H181 C H sing 1.09 N N
58 C18 H182 C H sing 1.09 N N
59 C20 H201 C H sing 1.09 N N
60 C22 H221 C H sing 1.08 N N
61 C23 H231 C H sing 1.08 N N
62 C27 H273 C H sing 1.09 N N
63 C27 H272 C H sing 1.09 N N
64 C27 H271 C H sing 1.09 N N
65 C29 H292 C H sing 1.09 N N
66 C29 H291 C H sing 1.09 N N
67 C29 H293 C H sing 1.09 N N
68 C30 H301 C H sing 1.08 N N
69 C31 H311 C H sing 1.08 N N
70 C32 H321 C H sing 1.08 N N
71 C33 H331 C H sing 1.08 N N
72 C34 H341 C H sing 1.08 N N
73 O19 H191 O H sing 0.97 N N



J22 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
J22 6eds Open in New Window Bound ligand 2 1
J22 6mq3 Open in New Window Bound ligand 2 1