Chemical Components in the PDB

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0RK : Summary

Code

0RK

One-letter code

X

Molecule name

2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
OpenEye OEToolkits 1.7.6 2-chloranyl-4-[[1-(5-chloranyl-2-methoxy-phenyl)sulfonyl-4-methyl-2,3-dihydroindol-6-yl]carbonylamino]benzoic acid

Formula

C24 H20 Cl2 N2 O6 S

Formal charge

0

Molecular weight

535.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O
Canonical SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O

IUPAC InChI

InChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31)

IUPAC InChI key

ORSDIQTZRNGVQZ-UHFFFAOYSA-N
0RK

wwPDB Information

Atom count

55 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-02

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



0RK : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL2 CL CL2 N N N 0 -7.053 3.209 -0.614
2 C27 C C27 N Y N 0 -5.457 2.531 -0.538
3 C14 C C14 N Y N 0 -5.186 1.496 0.341
4 C31 C C31 N Y N 0 -4.457 3.022 -1.359
5 C26 C C26 N Y N 0 -3.186 2.483 -1.3
6 C21 C C21 N Y N 0 -2.912 1.45 -0.417
7 O33 O O33 N N N 0 -1.663 0.919 -0.357
8 C35 C C35 N N N 0 -0.68 1.474 -1.233
9 C3 C C3 N Y N 0 -3.917 0.956 0.403
10 S1 S S1 N N N 0 -3.572 -0.357 1.526
11 O16 O O16 N N N 0 -2.385 0.0080 2.218
12 O17 O O17 N N N 0 -4.796 -0.654 2.185
13 N2 N N2 N N N 0 -3.194 -1.691 0.62
14 C12 C C12 N N N 0 -4.161 -2.681 0.14
15 C19 C C19 N N N 0 -3.33 -3.711 -0.642
16 C6 C C6 N Y N 0 -1.907 -3.207 -0.541
17 C4 C C4 N Y N 0 -1.908 -2.033 0.198
18 C13 C C13 N Y N 0 -0.728 -3.721 -1.05
19 C34 C C34 N N N 0 -0.751 -4.994 -1.855
20 C18 C C18 N Y N 0 0.469 -3.074 -0.824
21 C9 C C9 N Y N 0 0.488 -1.894 -0.077
22 C8 C C8 N Y N 0 -0.701 -1.371 0.424
23 C7 C C7 N N N 0 1.766 -1.194 0.169
24 O24 O O24 N N N 0 1.781 -0.168 0.82
25 N15 N N15 N N N 0 2.915 -1.695 -0.326
26 C23 C C23 N Y N 0 4.103 -0.98 -0.189
27 C20 C C20 N Y N 0 4.083 0.41 -0.217
28 C10 C C10 N Y N 0 5.256 1.12 -0.082
29 CL1 CL CL1 N N N 0 5.231 2.856 -0.117
30 C29 C C29 N Y N 0 5.306 -1.66 -0.018
31 C22 C C22 N Y N 0 6.482 -0.958 0.119
32 C5 C C5 N Y N 0 6.468 0.44 0.085
33 C11 C C11 N N N 0 7.725 1.195 0.231
34 O25 O O25 N N N 0 8.89 0.538 0.397
35 O30 O O30 N N N 0 7.712 2.41 0.201
36 H1 H H1 N N N 0 -5.969 1.112 0.978
37 H2 H H2 N N N 0 -4.671 3.827 -2.047
38 H3 H H3 N N N 0 -2.407 2.866 -1.942
39 H4 H H4 N N N 0 0.271 0.961 -1.085
40 H5 H H5 N N N 0 -1.002 1.348 -2.267
41 H6 H H6 N N N 0 -0.558 2.535 -1.017
42 H7 H H7 N N N 0 -4.661 -3.161 0.982
43 H8 H H8 N N N 0 -4.892 -2.209 -0.516
44 H9 H H9 N N N 0 -3.417 -4.697 -0.185
45 H10 H H10 N N N 0 -3.648 -3.744 -1.684
46 H11 H H11 N N N 0 -0.889 -4.755 -2.91
47 H12 H H12 N N N 0 0.192 -5.525 -1.724
48 H13 H H13 N N N 0 -1.573 -5.624 -1.515
49 H14 H H14 N N N 0 1.388 -3.478 -1.223
50 H15 H H15 N N N 0 -0.687 -0.458 1.0
51 H16 H H16 N N N 0 2.915 -2.553 -0.779
52 H17 H H17 N N N 0 3.148 0.934 -0.346
53 H18 H H18 N N N 0 5.317 -2.739 0.0090
54 H19 H H19 N N N 0 7.414 -1.486 0.252
55 H20 H H20 N N N 0 9.689 1.076 0.488



0RK : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C35 O33 C O sing 1.4288772 N N
2 O17 S1 O S doub 1.4215013 N N
3 O33 C21 O C sing 1.3585147 N N
4 C12 C19 C C sing 1.5372003 N N
5 C12 N2 C N sing 1.464783 N N
6 C21 C26 C C doub 1.3863095 N Y
7 C21 C3 C C sing 1.3879701 N Y
8 S1 C3 S C sing 1.7618521 N N
9 S1 N2 S N sing 1.6562837 N N
10 S1 O16 S O doub 1.4216392 N N
11 C26 C31 C C sing 1.3818259 N Y
12 C19 C6 C C sing 1.5129924 N N
13 C3 C14 C C doub 1.380509 N Y
14 N2 C4 N C sing 1.39601 N N
15 C31 C27 C C doub 1.3838793 N Y
16 C14 C27 C C sing 1.3846686 N Y
17 C6 C4 C C doub 1.3872267 N Y
18 C6 C13 C C sing 1.3832273 N Y
19 C4 C8 C C sing 1.3950516 N Y
20 C27 CL2 C CL sing 1.7357062 N N
21 C34 C13 C C sing 1.5063475 N N
22 C13 C18 C C doub 1.3793093 N Y
23 C8 C9 C C doub 1.3922108 N Y
24 C18 C9 C C sing 1.3966997 N Y
25 C9 C7 C C sing 1.4777685 N N
26 N15 C7 N C sing 1.3476746 N N
27 N15 C23 N C sing 1.393319 N N
28 C29 C23 C C doub 1.3924259 N Y
29 C29 C22 C C sing 1.3764262 N Y
30 C7 O24 C O doub 1.2151963 N N
31 C23 C20 C C sing 1.3904258 N Y
32 C22 C5 C C doub 1.3984835 N Y
33 C20 C10 C C doub 1.3777714 N Y
34 C5 C10 C C sing 1.399726 N Y
35 C5 C11 C C sing 1.4735637 N N
36 O30 C11 O C doub 1.2154398 N N
37 C10 CL1 C CL sing 1.7365328 N N
38 C11 O25 C O sing 1.34775 N N
39 C14 H1 C H sing 1.0799602 N N
40 C31 H2 C H sing 1.0803541 N N
41 C26 H3 C H sing 1.079673 N N
42 C35 H4 C H sing 1.09063 N N
43 C35 H5 C H sing 1.0902826 N N
44 C35 H6 C H sing 1.0896151 N N
45 C12 H7 C H sing 1.0905796 N N
46 C12 H8 C H sing 1.0897161 N N
47 C19 H9 C H sing 1.0902357 N N
48 C19 H10 C H sing 1.0899435 N N
49 C34 H11 C H sing 1.0904999 N N
50 C34 H12 C H sing 1.0901242 N N
51 C34 H13 C H sing 1.0900385 N N
52 C18 H14 C H sing 1.0802675 N N
53 C8 H15 C H sing 1.0796022 N N
54 N15 H16 N H sing 0.9702438 N N
55 C20 H17 C H sing 1.0795563 N N
56 C29 H18 C H sing 1.0793939 N N
57 C22 H19 C H sing 1.0793966 N N
58 O25 H20 O H sing 0.96753603 N N



0RK : Used in PDB Entries

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