Chemical Components in the PDB

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2CS : Summary

Code

2CS

One-letter code

X

Molecule name

3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits 1.5.0 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-propanoic acid

Formula

C34 H35 Cl N2 O3 S

Formal charge

0

Molecular weight

587.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5
SMILES CACTVS 3.341 CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4
Canonical SMILES CACTVS 3.341 CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)Sc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc3ccc(cc3)Cl)OCc4ccc5ccccc5n4

IUPAC InChI

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

NZOONKHCNQFYCI-UHFFFAOYSA-N
2CS

wwPDB Information

Atom count

76 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C1 H11 C H sing 1.09 N N
3 C1 H12A C H sing 1.09 N N
4 C1 H13A C H sing 1.09 N N
5 C2 C7 C C sing 1.53 N N
6 C2 C6 C C sing 1.53 N N
7 C2 C3 C C sing 1.51 N N
8 C3 O4 C O doub 1.21 N N
9 C3 O5 C O sing 1.34 N N
10 O5 HO5 O H sing 0.97 N N
11 C7 C8 C C sing 1.51 N N
12 C7 H71 C H sing 1.09 N N
13 C7 H72 C H sing 1.09 N N
14 C8 C36 C C doub 1.35 N Y
15 C8 N9 C N sing 1.38 N Y
16 C10 C11 C C sing 1.51 N N
17 C10 N9 C N sing 1.46 N N
18 C10 H101 C H sing 1.09 N N
19 C10 H102 C H sing 1.09 N N
20 C11 C12 C C doub 1.38 N Y
21 C11 C14 C C sing 1.38 N Y
22 C12 C13 C C sing 1.38 N Y
23 C12 H12 C H sing 1.08 N N
24 C13 C16 C C doub 1.38 N Y
25 C13 H13 C H sing 1.08 N N
26 C14 C15 C C doub 1.38 N Y
27 C14 H14 C H sing 1.08 N N
28 C15 C16 C C sing 1.38 N Y
29 C15 H15 C H sing 1.08 N N
30 C16 CL17 C CL sing 1.74 N N
31 C19 C20 C C doub 1.38 N Y
32 C19 C18 C C sing 1.39 N Y
33 C19 H19 C H sing 1.08 N N
34 C20 C23 C C sing 1.39 N Y
35 C20 H20 C H sing 1.08 N N
36 C21 C22 C C sing 1.4 N Y
37 C21 C36 C C sing 1.47 N Y
38 C21 C18 C C doub 1.41 N Y
39 C22 C23 C C doub 1.38 N Y
40 C22 H22 C H sing 1.08 N N
41 C27 C28 C C doub 1.37 N Y
42 C27 C26 C C sing 1.39 N Y
43 C27 H27 C H sing 1.08 N N
44 C30 C31 C C doub 1.41 N Y
45 C30 C29 C C sing 1.42 N Y
46 C30 N35 C N sing 1.34 N Y
47 C31 C32 C C sing 1.36 N Y
48 C31 H31 C H sing 1.08 N N
49 C32 C33 C C doub 1.39 N Y
50 C32 H32 C H sing 1.08 N N
51 C33 C34 C C sing 1.36 N Y
52 C33 H33 C H sing 1.08 N N
53 C34 C29 C C doub 1.4 N Y
54 C34 H34 C H sing 1.08 N N
55 C28 C29 C C sing 1.41 N Y
56 C28 H28 C H sing 1.08 N N
57 N35 C26 N C doub 1.31 N Y
58 C26 C25 C C sing 1.51 N N
59 C25 O24 C O sing 1.43 N N
60 C25 H251 C H sing 1.09 N N
61 C25 H252 C H sing 1.09 N N
62 O24 C23 O C sing 1.36 N N
63 C18 N9 C N sing 1.38 N Y
64 C36 S37 C S sing 1.76 N N
65 S37 C38 S C sing 1.81 N N
66 C38 C40 C C sing 1.53 N N
67 C38 C39 C C sing 1.53 N N
68 C38 C41 C C sing 1.53 N N
69 C41 H411 C H sing 1.09 N N
70 C41 H412 C H sing 1.09 N N
71 C41 H413 C H sing 1.09 N N
72 C39 H391 C H sing 1.09 N N
73 C39 H392 C H sing 1.09 N N
74 C39 H393 C H sing 1.09 N N
75 C40 H401 C H sing 1.09 N N
76 C40 H402 C H sing 1.09 N N
77 C40 H403 C H sing 1.09 N N
78 C6 H61 C H sing 1.09 N N
79 C6 H62 C H sing 1.09 N N
80 C6 H63 C H sing 1.09 N N



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 Bound ligand 6 1