Chemical Components in the PDB

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0RD : Summary

Code

0RD

One-letter code

X

Molecule name

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 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 4-[[1-(5-chloranyl-2-methoxy-phenyl)sulfonyl-4-methyl-2,3-dihydroindol-6-yl]carbonylamino]benzoic acid

Formula

C24 H21 Cl N2 O6 S

Formal charge

0

Molecular weight

500.951 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)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(cc4)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.370 COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)

IUPAC InChI key

AFPOJEVGADOZQT-UHFFFAOYSA-N
0RD

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-01

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



0RD : 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 C10 C C10 N Y N 0 -0.124 3.547 1.03
2 C11 C C11 N Y N 0 -4.932 -1.354 -0.334
3 C15 C C15 N N N 0 7.968 -1.956 -0.192
4 C16 C C16 N Y N 0 1.026 2.816 0.813
5 C17 C C17 N N N 0 -2.719 3.715 0.615
6 C18 C C18 N Y N 0 -2.662 -1.463 0.428
7 C19 C C19 N Y N 0 6.766 -1.113 -0.054
8 C22 C C22 N Y N 0 -3.011 -2.465 1.321
9 C23 C C23 N Y N 0 -5.277 -2.358 0.555
10 C24 C C24 N Y N 0 4.507 0.471 0.203
11 C25 C C25 N Y N 0 6.879 0.28 -0.09
12 C26 C C26 N Y N 0 5.511 -1.705 0.117
13 C28 C C28 N Y N 0 5.755 1.064 0.038
14 C29 C C29 N Y N 0 4.391 -0.915 0.244
15 C3 C C3 N Y N 0 -3.627 -0.907 -0.399
16 C30 C C30 N Y N 0 -4.317 -2.911 1.383
17 C33 C C33 N N N 0 -0.061 4.825 1.827
18 C34 C C34 N N N 0 -0.438 -1.638 1.25
19 C4 C C4 N Y N 0 -1.415 1.936 -0.209
20 C5 C C5 N Y N 0 -1.335 3.112 0.522
21 C6 C C6 N N N 0 2.191 0.844 -0.164
22 C7 C C7 N Y N 0 -0.258 1.19 -0.426
23 C8 C C8 N Y N 0 0.964 1.633 0.075
24 C9 C C9 N N N 0 -3.618 2.74 -0.163
25 CL1 CL CL1 N N N 0 -6.918 -2.918 0.635
26 H1 H H1 N N N 0 -5.684 -0.921 -0.976
27 H10 H H10 N N N 0 -3.038 3.778 1.655
28 H11 H H11 N N N 0 -0.218 4.603 2.882
29 H12 H H12 N N N 0 0.917 5.287 1.694
30 H13 H H13 N N N 0 -0.836 5.508 1.479
31 H14 H H14 N N N 0 1.969 3.159 1.211
32 H15 H H15 N N N 0 -0.306 0.273 -0.995
33 H16 H H16 N N N 0 3.429 2.127 0.778
34 H17 H H17 N N N 0 5.842 2.14 0.011
35 H18 H H18 N N N 0 7.848 0.74 -0.218
36 H19 H H19 N N N 0 3.421 -1.372 0.377
37 H2 H H2 N N N 0 -4.589 -3.691 2.079
38 H20 H H20 N N N 0 5.42 -2.781 0.148
39 H21 H H21 N N N 0 9.935 -1.978 -0.442
40 H3 H H3 N N N 0 -2.261 -2.897 1.969
41 H4 H H4 N N N 0 -0.752 -1.479 2.282
42 H5 H H5 N N N 0 -0.392 -2.708 1.045
43 H6 H H6 N N N 0 0.547 -1.196 1.098
44 H7 H H7 N N N 0 -4.082 3.247 -1.01
45 H8 H H8 N N N 0 -4.382 2.325 0.494
46 H9 H H9 N N N 0 -2.737 4.701 0.15
47 N14 N N14 N N N 0 3.371 1.268 0.332
48 N2 N N2 N N N 0 -2.721 1.681 -0.633
49 O12 O O12 N N N 0 -2.029 -0.081 -2.216
50 O13 O O13 N N N 0 -4.387 0.746 -2.195
51 O20 O O20 N N N 0 2.136 -0.186 -0.807
52 O21 O O21 N N N 0 7.868 -3.167 -0.156
53 O27 O O27 N N N 0 9.177 -1.384 -0.357
54 O32 O O32 N N N 0 -1.377 -1.023 0.366
55 S1 S S1 N N N 0 -3.189 0.371 -1.531



0RD : 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 O13 S1 O S doub 1.42 N N
2 C9 C17 C C sing 1.54 N N
3 C9 N2 C N sing 1.47 N N
4 O12 S1 O S doub 1.42 N N
5 S1 N2 S N sing 1.66 N N
6 S1 C3 S C sing 1.76 N N
7 C17 C5 C C sing 1.51 N N
8 N2 C4 N C sing 1.4 N N
9 C3 C11 C C doub 1.38 N Y
10 C3 C18 C C sing 1.39 N Y
11 C4 C5 C C doub 1.39 N Y
12 C4 C7 C C sing 1.39 N Y
13 C5 C10 C C sing 1.38 N Y
14 C11 C23 C C sing 1.38 N Y
15 O32 C18 O C sing 1.36 N N
16 O32 C34 O C sing 1.43 N N
17 C18 C22 C C doub 1.39 N Y
18 C7 C8 C C doub 1.39 N Y
19 C10 C33 C C sing 1.51 N N
20 C10 C16 C C doub 1.38 N Y
21 C23 CL1 C CL sing 1.74 N N
22 C23 C30 C C doub 1.38 N Y
23 C22 C30 C C sing 1.38 N Y
24 C8 C16 C C sing 1.4 N Y
25 C8 C6 C C sing 1.48 N N
26 C29 C26 C C doub 1.38 N Y
27 C29 C24 C C sing 1.39 N Y
28 N14 C6 N C sing 1.35 N N
29 N14 C24 N C sing 1.39 N N
30 C26 C19 C C sing 1.4 N Y
31 C6 O20 C O doub 1.22 N N
32 C24 C28 C C doub 1.39 N Y
33 C19 C15 C C sing 1.47 N N
34 C19 C25 C C doub 1.4 N Y
35 O21 C15 O C doub 1.22 N N
36 C28 C25 C C sing 1.38 N Y
37 C15 O27 C O sing 1.35 N N
38 C11 H1 C H sing 1.08 N N
39 C30 H2 C H sing 1.08 N N
40 C22 H3 C H sing 1.08 N N
41 C34 H4 C H sing 1.09 N N
42 C34 H5 C H sing 1.09 N N
43 C34 H6 C H sing 1.09 N N
44 C9 H7 C H sing 1.09 N N
45 C9 H8 C H sing 1.09 N N
46 C17 H9 C H sing 1.09 N N
47 C17 H10 C H sing 1.09 N N
48 C33 H11 C H sing 1.09 N N
49 C33 H12 C H sing 1.09 N N
50 C33 H13 C H sing 1.09 N N
51 C16 H14 C H sing 1.08 N N
52 C7 H15 C H sing 1.08 N N
53 N14 H16 N H sing 0.97 N N
54 C28 H17 C H sing 1.08 N N
55 C25 H18 C H sing 1.08 N N
56 C29 H19 C H sing 1.08 N N
57 C26 H20 C H sing 1.08 N N
58 O27 H21 O H sing 0.97 N N



0RD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0RD 4ep9 Open in New Window Bound ligand 1 1