Chemical Components in the PDB

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1O6 : Summary

Code

1O6

One-letter code

X

Molecule name

2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid
OpenEye OEToolkits 1.7.6 2-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]-5-phenoxy-benzoic acid

Formula

C24 H29 N O4

Formal charge

0

Molecular weight

395.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3
SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C

IUPAC InChI

InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18-

IUPAC InChI key

ICLINNCKFPTXOX-IYARVYRRSA-N
1O6

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned



1O6 : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -4.437 1.144 -0.807
2 C2 C C2 N N N 0 -5.867 1.101 -0.266
3 C3 C C3 N N N 0 -6.453 -0.295 -0.485
4 C4 C C4 N N N 0 -5.598 -1.329 0.25
5 C5 C C5 N N N 0 -4.168 -1.286 -0.29
6 C6 C C6 N N N 0 -3.582 0.11 -0.071
7 C7 C C7 N N N 0 -2.173 0.153 -0.604
8 O8 O O8 N N N 0 -1.94 0.701 -1.66
9 C9 C C9 N N N 0 -1.467 -1.185 1.307
10 N10 N N10 N N N 0 -1.171 -0.419 0.094
11 C11 C C11 N Y N 0 0.147 -0.28 -0.339
12 C12 C C12 N Y N 0 0.879 0.87 -0.0090
13 C13 C C13 N Y N 0 2.201 0.996 -0.442
14 C14 C C14 N Y N 0 2.779 -0.011 -1.193
15 C15 C C15 N Y N 0 2.047 -1.149 -1.517
16 C16 C C16 N Y N 0 0.742 -1.283 -1.093
17 C17 C C17 N N N 0 0.257 1.94 0.791
18 O18 O O18 N N N 0 0.994 2.991 1.201
19 O19 O O19 N N N 0 -0.922 1.875 1.081
20 O20 O O20 N N N 0 4.065 0.111 -1.615
21 C21 C C21 N Y N 0 5.056 -0.111 -0.713
22 C22 C C22 N Y N 0 6.38 0.113 -1.066
23 C23 C C23 N Y N 0 7.386 -0.112 -0.146
24 C24 C C24 N Y N 0 7.075 -0.561 1.124
25 C25 C C25 N Y N 0 5.757 -0.785 1.478
26 C26 C C26 N Y N 0 4.747 -0.556 0.564
27 C28 C C28 N N N 0 -7.884 -0.339 0.056
28 C29 C C29 N N N 0 -0.885 -2.594 1.175
29 C30 C C30 N N N 0 -0.843 -0.487 2.516
30 H1 H H1 N N N 0 -4.444 0.917 -1.873
31 H2 H H2 N N N 0 -4.019 2.138 -0.65
32 H3 H H3 N N N 0 -5.86 1.328 0.8
33 H4 H H4 N N N 0 -6.476 1.837 -0.79
34 H5 H H5 N N N 0 -6.461 -0.523 -1.551
35 H6 H H6 N N N 0 -5.591 -1.102 1.316
36 H7 H H7 N N N 0 -6.016 -2.324 0.094
37 H8 H H8 N N N 0 -3.559 -2.022 0.234
38 H9 H H9 N N N 0 -4.176 -1.513 -1.357
39 H10 H H10 N N N 0 -3.574 0.337 0.995
40 H11 H H11 N N N 0 -2.547 -1.249 1.441
41 H12 H H12 N N N 0 2.771 1.879 -0.192
42 H13 H H13 N N N 0 2.505 -1.931 -2.104
43 H14 H H14 N N N 0 0.182 -2.171 -1.345
44 H15 H H15 N N N 0 0.542 3.668 1.724
45 H16 H H16 N N N 0 6.623 0.463 -2.058
46 H17 H H17 N N N 0 8.416 0.061 -0.42
47 H18 H H18 N N N 0 7.863 -0.736 1.842
48 H19 H H19 N N N 0 5.517 -1.136 2.471
49 H20 H H20 N N N 0 3.718 -0.731 0.841
50 H21 H H21 N N N 0 -8.493 0.398 -0.468
51 H22 H H22 N N N 0 -8.302 -1.333 -0.101
52 H23 H H23 N N N 0 -7.876 -0.112 1.122
53 H24 H H24 N N N 0 -1.191 -3.195 2.031
54 H25 H H25 N N N 0 -1.252 -3.054 0.257
55 H26 H H26 N N N 0 0.203 -2.536 1.142
56 H27 H H27 N N N 0 0.222 -0.336 2.34
57 H28 H H28 N N N 0 -1.326 0.479 2.668
58 H29 H H29 N N N 0 -0.981 -1.105 3.404



1O6 : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 C3 C C sing 1.53 N N
2 C25 C24 C C doub 1.38 N Y
3 C25 C26 C C sing 1.38 N Y
4 C24 C23 C C sing 1.38 N Y
5 C26 C21 C C doub 1.39 N Y
6 C3 C2 C C sing 1.53 N N
7 C3 C4 C C sing 1.53 N N
8 C2 C1 C C sing 1.53 N N
9 C23 C22 C C doub 1.38 N Y
10 C21 C22 C C sing 1.39 N Y
11 C21 O20 C O sing 1.36 N N
12 C4 C5 C C sing 1.53 N N
13 O20 C14 O C sing 1.36 N N
14 C1 C6 C C sing 1.53 N N
15 C13 C14 C C doub 1.38 N Y
16 C13 C12 C C sing 1.4 N Y
17 C14 C15 C C sing 1.39 N Y
18 C5 C6 C C sing 1.53 N N
19 C6 C7 C C sing 1.51 N N
20 O19 C17 O C doub 1.22 N N
21 O18 C17 O C sing 1.35 N N
22 C17 C12 C C sing 1.47 N N
23 C12 C11 C C doub 1.4 N Y
24 C15 C16 C C doub 1.38 N Y
25 C11 C16 C C sing 1.39 N Y
26 C11 N10 C N sing 1.39 N N
27 C7 N10 C N sing 1.35 N N
28 C7 O8 C O doub 1.21 N N
29 N10 C9 N C sing 1.46 N N
30 C9 C29 C C sing 1.53 N N
31 C9 C30 C C sing 1.53 N N
32 C1 H1 C H sing 1.09 N N
33 C1 H2 C H sing 1.09 N N
34 C2 H3 C H sing 1.09 N N
35 C2 H4 C H sing 1.09 N N
36 C3 H5 C H sing 1.09 N N
37 C4 H6 C H sing 1.09 N N
38 C4 H7 C H sing 1.09 N N
39 C5 H8 C H sing 1.09 N N
40 C5 H9 C H sing 1.09 N N
41 C6 H10 C H sing 1.09 N N
42 C9 H11 C H sing 1.09 N N
43 C13 H12 C H sing 1.08 N N
44 C15 H13 C H sing 1.08 N N
45 C16 H14 C H sing 1.08 N N
46 O18 H15 O H sing 0.97 N N
47 C22 H16 C H sing 1.08 N N
48 C23 H17 C H sing 1.08 N N
49 C24 H18 C H sing 1.08 N N
50 C25 H19 C H sing 1.08 N N
51 C26 H20 C H sing 1.08 N N
52 C28 H21 C H sing 1.09 N N
53 C28 H22 C H sing 1.09 N N
54 C28 H23 C H sing 1.09 N N
55 C29 H24 C H sing 1.09 N N
56 C29 H25 C H sing 1.09 N N
57 C29 H26 C H sing 1.09 N N
58 C30 H27 C H sing 1.09 N N
59 C30 H28 C H sing 1.09 N N
60 C30 H29 C H sing 1.09 N N



1O6 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1O6 4ju6 Open in New Window Bound ligand 1 1
1O6 4ju7 Open in New Window Bound ligand 1 1