Chemical Components in the PDB

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0S2 : Summary

Code

0S2

One-letter code

X

Molecule name

5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]thiophene-2-carboxylic acid

Formula

C22 H31 N O3 S

Formal charge

0

Molecular weight

389.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C

IUPAC InChI

InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-

IUPAC InChI key

QZGDCCMKSRXDDS-WKILWMFISA-N
0S2

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-14

Last modified at

2012-06-22

Status

Released

Obsoleted

Not Assigned



0S2 : 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 C12 C C12 N N N 0 1.266 3.125 2.62
2 C11 C C11 N N N 0 1.472 2.92 1.118
3 C14 C C14 N N N 0 2.171 0.589 1.241
4 C13 C C13 N N N 0 2.886 3.356 0.733
5 C15 C C15 N N N 0 2.034 -0.855 0.834
6 C17 C C17 N N N 0 2.785 -1.74 1.831
7 C18 C C18 N N N 0 2.645 -3.207 1.417
8 C19 C C19 N N N 0 3.235 -3.4 0.019
9 C20 C C20 N N N 0 2.484 -2.515 -0.978
10 C21 C C21 N N N 0 2.624 -1.049 -0.564
11 C01 C C01 N N N 0 -3.306 0.034 -0.062
12 C02 C C02 N Y N 0 -1.017 0.779 0.541
13 C03 C C03 N Y N 0 -1.961 0.414 -0.375
14 S04 S S04 N Y N 0 -1.28 0.476 -1.994
15 C05 C C05 N Y N 0 0.274 1.001 -1.364
16 C06 C C06 N Y N 0 0.207 1.102 0.007
17 N07 N N07 N N N 0 1.291 1.504 0.789
18 C08 C C08 N N N 0 1.419 1.277 -2.146
19 O09 O O09 N N N 0 2.451 1.636 -1.609
20 O10 O O10 N N N 0 1.368 1.143 -3.488
21 O16 O O16 N N N 0 3.074 0.928 1.977
22 C22 C C22 N N N 0 3.095 -4.867 -0.395
23 C23 C C23 N N N 0 -4.409 -0.277 0.194
24 C24 C C24 N N N 0 -5.791 -0.666 0.516
25 C25 C C25 N N N 0 -6.496 0.492 1.224
26 C26 C C26 N N N 0 -6.539 -1.006 -0.775
27 C27 C C27 N N N 0 -5.776 -1.891 1.433
28 H1 H H1 N N N 0 1.377 4.182 2.861
29 H2 H H2 N N N 0 0.266 2.791 2.899
30 H3 H H3 N N N 0 2.008 2.547 3.17
31 H4 H H4 N N N 0 0.744 3.516 0.567
32 H5 H H5 N N N 0 3.61 2.842 1.365
33 H6 H H6 N N N 0 3.073 3.105 -0.312
34 H7 H H7 N N N 0 2.984 4.433 0.87
35 H8 H H8 N N N 0 0.98 -1.132 0.825
36 H9 H H9 N N N 0 3.839 -1.464 1.84
37 H10 H H10 N N N 0 2.365 -1.602 2.827
38 H11 H H11 N N N 0 3.18 -3.837 2.128
39 H12 H H12 N N N 0 1.591 -3.483 1.408
40 H13 H H13 N N N 0 4.289 -3.124 0.028
41 H14 H H14 N N N 0 2.905 -2.653 -1.974
42 H15 H H15 N N N 0 1.43 -2.792 -0.987
43 H16 H H16 N N N 0 2.089 -0.419 -1.275
44 H17 H H17 N N N 0 3.678 -0.773 -0.556
45 H18 H H18 N N N 0 -1.217 0.817 1.601
46 H19 H H19 N N N 0 2.199 1.354 -3.936
47 H20 H H20 N N N 0 2.041 -5.143 -0.403
48 H21 H H21 N N N 0 3.516 -5.005 -1.391
49 H22 H H22 N N N 0 3.63 -5.497 0.316
50 H23 H H23 N N N 0 -7.52 0.204 1.462
51 H24 H H24 N N N 0 -5.964 0.734 2.144
52 H25 H H25 N N N 0 -6.507 1.365 0.571
53 H26 H H26 N N N 0 -6.55 -0.133 -1.429
54 H27 H H27 N N N 0 -6.036 -1.831 -1.28
55 H28 H H28 N N N 0 -7.562 -1.294 -0.537
56 H29 H H29 N N N 0 -5.273 -2.716 0.929
57 H30 H H30 N N N 0 -5.243 -1.649 2.353
58 H31 H H31 N N N 0 -6.799 -2.18 1.671



0S2 : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C24 C C sing 1.53 N N
2 C24 C26 C C sing 1.53 N N
3 C24 C25 C C sing 1.53 N N
4 C24 C23 C C sing 1.47 N N
5 C23 C01 C C trip 1.17 N N
6 S04 C03 S C sing 1.76 N Y
7 S04 C05 S C sing 1.76 N Y
8 C22 C19 C C sing 1.53 N N
9 C01 C03 C C sing 1.43 N N
10 O09 C08 O C doub 1.22 N N
11 C03 C02 C C doub 1.37 N Y
12 C20 C19 C C sing 1.53 N N
13 C20 C21 C C sing 1.53 N N
14 C08 C05 C C sing 1.41 N N
15 C08 O10 C O sing 1.35 N N
16 C19 C18 C C sing 1.53 N N
17 C05 C06 C C doub 1.38 N Y
18 C18 C17 C C sing 1.53 N N
19 C02 C06 C C sing 1.37 N Y
20 C21 C15 C C sing 1.53 N N
21 C06 N07 C N sing 1.4 N N
22 C15 C17 C C sing 1.53 N N
23 C15 C14 C C sing 1.51 N N
24 N07 C14 N C sing 1.35 N N
25 N07 C11 N C sing 1.46 N N
26 C14 O16 C O doub 1.21 N N
27 C12 C11 C C sing 1.53 N N
28 C11 C13 C C sing 1.53 N N
29 C12 H1 C H sing 1.09 N N
30 C12 H2 C H sing 1.09 N N
31 C12 H3 C H sing 1.09 N N
32 C11 H4 C H sing 1.09 N N
33 C13 H5 C H sing 1.09 N N
34 C13 H6 C H sing 1.09 N N
35 C13 H7 C H sing 1.09 N N
36 C15 H8 C H sing 1.09 N N
37 C17 H9 C H sing 1.09 N N
38 C17 H10 C H sing 1.09 N N
39 C18 H11 C H sing 1.09 N N
40 C18 H12 C H sing 1.09 N N
41 C19 H13 C H sing 1.09 N N
42 C20 H14 C H sing 1.09 N N
43 C20 H15 C H sing 1.09 N N
44 C21 H16 C H sing 1.09 N N
45 C21 H17 C H sing 1.09 N N
46 C02 H18 C H sing 1.08 N N
47 O10 H19 O H sing 0.97 N N
48 C22 H20 C H sing 1.09 N N
49 C22 H21 C H sing 1.09 N N
50 C22 H22 C H sing 1.09 N N
51 C25 H23 C H sing 1.09 N N
52 C25 H24 C H sing 1.09 N N
53 C25 H25 C H sing 1.09 N N
54 C26 H26 C H sing 1.09 N N
55 C26 H27 C H sing 1.09 N N
56 C26 H28 C H sing 1.09 N N
57 C27 H29 C H sing 1.09 N N
58 C27 H30 C H sing 1.09 N N
59 C27 H31 C H sing 1.09 N N



0S2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0S2 4eo6 Open in New Window Bound ligand 2 1