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2CS : Summary
Code ![](/pdbe/static/images/help.png)
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2CS
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C34 H35 Cl N2 O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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587.171 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5 |
SMILES
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CACTVS |
3.341 |
CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4 |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NZOONKHCNQFYCI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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76 (41 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2007-06-15
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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2CS : Atoms of Molecule
Total Number of Atoms: 76
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 |
-5.102 |
-0.92 |
-1.006 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-5.171 |
0.607 |
-0.932 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-6.609 |
1.049 |
-1.003 |
4 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-7.093 |
1.679 |
-0.092 |
5 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-7.353 |
0.743 |
-2.077 |
6 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-4.556 |
1.081 |
0.386 |
7 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-3.078 |
0.783 |
0.387 |
8 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-3.252 |
-1.573 |
1.268 |
9 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-2.539 |
-2.832 |
0.846 |
10 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-2.019 |
-3.685 |
1.802 |
11 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-1.365 |
-4.839 |
1.416 |
12 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-2.41 |
-3.136 |
-0.496 |
13 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-1.756 |
-4.291 |
-0.883 |
14 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-1.231 |
-5.142 |
0.072 |
15 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-0.111 |
-1.236 |
0.913 |
16 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
1.196 |
-0.874 |
0.678 |
17 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-0.832 |
0.946 |
0.166 |
18 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
0.498 |
1.306 |
-0.061 |
19 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
5.27 |
1.613 |
-0.519 |
20 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
7.447 |
0.007 |
-0.094 |
21 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
8.574 |
-0.806 |
0.119 |
22 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
9.818 |
-0.32 |
-0.147 |
23 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
9.995 |
0.975 |
-0.629 |
24 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
8.928 |
1.791 |
-0.848 |
25 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
6.501 |
2.136 |
-0.797 |
26 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
7.631 |
1.323 |
-0.584 |
27 |
N35 |
N |
N35 |
N |
Y |
N |
0 |
6.214 |
-0.444 |
0.158 |
28 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
5.16 |
0.31 |
-0.039 |
29 |
C25 |
C |
C25 |
N |
N |
N |
0 |
3.793 |
-0.248 |
0.263 |
30 |
O24 |
O |
O24 |
N |
N |
N |
0 |
2.801 |
0.741 |
-0.024 |
31 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
1.504 |
0.396 |
0.195 |
32 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-1.14 |
-0.335 |
0.656 |
33 |
C36 |
C |
C36 |
N |
Y |
N |
0 |
-2.114 |
1.642 |
0.007 |
34 |
S37 |
S |
S37 |
N |
N |
N |
0 |
-2.348 |
3.29 |
-0.574 |
35 |
C38 |
C |
C38 |
N |
N |
N |
0 |
-2.128 |
4.286 |
0.926 |
36 |
C41 |
C |
C41 |
N |
N |
N |
0 |
-2.421 |
5.754 |
0.61 |
37 |
C39 |
C |
C39 |
N |
N |
N |
0 |
-3.091 |
3.795 |
2.009 |
38 |
C40 |
C |
C40 |
N |
N |
N |
0 |
-0.688 |
4.148 |
1.423 |
39 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-4.393 |
1.21 |
-2.103 |
40 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
-2.511 |
-0.406 |
0.784 |
41 |
CL17 |
CL |
CL17 |
N |
N |
N |
0 |
-0.409 |
-6.592 |
-0.413 |
42 |
H11 |
H |
1H1 |
N |
N |
N |
0 |
-5.538 |
-1.348 |
-0.103 |
43 |
H12A |
H |
2H1 |
N |
N |
N |
0 |
-5.658 |
-1.267 |
-1.877 |
44 |
H13A |
H |
3H1 |
N |
N |
N |
0 |
-4.062 |
-1.233 |
-1.091 |
45 |
HO5 |
H |
HO5 |
N |
N |
N |
0 |
-8.271 |
1.048 |
-2.077 |
46 |
H71 |
H |
1H7 |
N |
N |
N |
0 |
-4.71 |
2.155 |
0.493 |
47 |
H72 |
H |
2H7 |
N |
N |
N |
0 |
-5.032 |
0.561 |
1.218 |
48 |
H101 |
H |
1H10 |
N |
N |
N |
0 |
-4.257 |
-1.566 |
0.845 |
49 |
H102 |
H |
2H10 |
N |
N |
N |
0 |
-3.315 |
-1.538 |
2.355 |
50 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.123 |
-3.448 |
2.851 |
51 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.958 |
-5.505 |
2.163 |
52 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.82 |
-2.472 |
-1.242 |
53 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.656 |
-4.529 |
-1.932 |
54 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.339 |
-2.224 |
1.287 |
55 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.991 |
-1.577 |
0.879 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
0.739 |
2.29 |
-0.435 |
57 |
H27 |
H |
H27 |
N |
N |
N |
0 |
4.383 |
2.212 |
-0.667 |
58 |
H31 |
H |
H31 |
N |
N |
N |
0 |
8.454 |
-1.812 |
0.493 |
59 |
H32 |
H |
H32 |
N |
N |
N |
0 |
10.68 |
-0.948 |
0.019 |
60 |
H33 |
H |
H33 |
N |
N |
N |
0 |
10.993 |
1.336 |
-0.832 |
61 |
H34 |
H |
H34 |
N |
N |
N |
0 |
9.078 |
2.794 |
-1.222 |
62 |
H28 |
H |
H28 |
N |
N |
N |
0 |
6.604 |
3.144 |
-1.171 |
63 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
3.616 |
-1.129 |
-0.354 |
64 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
3.737 |
-0.524 |
1.316 |
65 |
H411 |
H |
1H41 |
N |
N |
N |
0 |
-3.447 |
5.852 |
0.256 |
66 |
H412 |
H |
2H41 |
N |
N |
N |
0 |
-2.289 |
6.353 |
1.512 |
67 |
H413 |
H |
3H41 |
N |
N |
N |
0 |
-1.735 |
6.103 |
-0.161 |
68 |
H391 |
H |
1H39 |
N |
N |
N |
0 |
-2.825 |
2.778 |
2.298 |
69 |
H392 |
H |
2H39 |
N |
N |
N |
0 |
-3.023 |
4.449 |
2.879 |
70 |
H393 |
H |
3H39 |
N |
N |
N |
0 |
-4.11 |
3.809 |
1.623 |
71 |
H401 |
H |
1H40 |
N |
N |
N |
0 |
-0.002 |
4.498 |
0.652 |
72 |
H402 |
H |
2H40 |
N |
N |
N |
0 |
-0.556 |
4.747 |
2.325 |
73 |
H403 |
H |
3H40 |
N |
N |
N |
0 |
-0.479 |
3.102 |
1.648 |
74 |
H61 |
H |
1H6 |
N |
N |
N |
0 |
-4.831 |
0.872 |
-3.043 |
75 |
H62 |
H |
2H6 |
N |
N |
N |
0 |
-4.442 |
2.297 |
-2.05 |
76 |
H63 |
H |
3H6 |
N |
N |
N |
0 |
-3.352 |
0.89 |
-2.052 |
2CS : Chemical Bonds
Total Number of Bonds: 80
2CS : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2CS |
2q7m ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723833969460) |
Bound ligand
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6 |
1 |
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