Chemical Components in the PDB

pdbe.org/chem
spacer

1O1 : Summary

Code

1O1

One-letter code

X

Molecule name

5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

Formula

C21 H17 N O7 S

Formal charge

0

Molecular weight

427.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)

IUPAC InChI key

ZZUNAJGLWXHEFZ-UHFFFAOYSA-N
1O1

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned



1O1 : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 3.457 -2.145 -0.739
2 C11 C C11 N Y N 0 1.83 1.604 0.231
3 C12 C C12 N Y N 0 0.971 2.019 -0.798
4 C13 C C13 N Y N 0 -0.369 2.298 -0.51
5 C14 C C14 N Y N 0 -0.837 2.163 0.783
6 C15 C C15 N Y N 0 0.019 1.751 1.799
7 C16 C C16 N Y N 0 1.341 1.468 1.525
8 C17 C C17 N N N 0 1.477 2.161 -2.174
9 C2 C C2 N Y N 0 2.789 -3.316 -1.044
10 C21 C C21 N Y N 0 -3.07 1.508 0.726
11 C22 C C22 N Y N 0 -4.404 1.708 1.066
12 C23 C C23 N Y N 0 -5.352 0.77 0.725
13 C24 C C24 N Y N 0 -4.972 -0.386 0.036
14 C25 C C25 N Y N 0 -3.631 -0.583 -0.304
15 C26 C C26 N Y N 0 -2.69 0.363 0.035
16 C27 C C27 N N N 0 -5.984 -1.393 -0.331
17 C28 C C28 N N N 0 1.01 -5.016 -0.584
18 C3 C C3 N Y N 0 1.739 -3.74 -0.251
19 C4 C C4 N Y N 0 1.358 -2.993 0.848
20 C5 C C5 N Y N 0 2.026 -1.822 1.153
21 C6 C C6 N Y N 0 3.075 -1.398 0.36
22 H1 H H1 N N N 0 4.28 -1.816 -1.357
23 H10 H H10 N N N 0 -4.696 2.601 1.599
24 H11 H H11 N N N 0 -6.387 0.926 0.99
25 H12 H H12 N N N 0 -3.333 -1.475 -0.837
26 H13 H H13 N N N 0 -1.654 0.213 -0.231
27 H14 H H14 N N N 0 0.177 -4.795 -1.252
28 H15 H H15 N N N 0 1.695 -5.708 -1.074
29 H16 H H16 N N N 0 0.631 -5.468 0.333
30 H17 H H17 N N N 0 -6.315 -3.138 -1.214
31 H2 H H2 N N N 0 3.087 -3.9 -1.902
32 H3 H H3 N N N 0 0.537 -3.323 1.467
33 H4 H H4 N N N 0 1.728 -1.238 2.012
34 H5 H H5 N N N 0 3.644 1.849 -0.702
35 H6 H H6 N N N 0 -1.036 2.618 -1.296
36 H7 H H7 N N N 0 -0.354 1.648 2.807
37 H8 H H8 N N N 0 2.0 1.149 2.319
38 H9 H H9 N N N 0 1.027 2.638 -4.045
39 N10 N N10 N N N 0 3.164 1.323 -0.044
40 O18 O O18 N N N 0 2.642 1.918 -2.42
41 O19 O O19 N N N 0 0.649 2.56 -3.159
42 O20 O O20 N N N 0 -2.139 2.435 1.064
43 O29 O O29 N N N 0 -5.616 -2.507 -0.996
44 O30 O O30 N N N 0 -7.149 -1.22 -0.034
45 O8 O O8 N N N 0 3.724 0.319 2.14
46 O9 O O9 N N N 0 5.222 -0.022 0.168
47 S7 S S7 N N N 0 3.932 0.091 0.753



1O1 : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 C3 C C sing 1.5068198 N N
2 C22 C23 C C doub 1.3765279 N Y
3 C22 C21 C C sing 1.3910989 N Y
4 C23 C24 C C sing 1.3983766 N Y
5 C3 C4 C C doub 1.3823787 N Y
6 C3 C2 C C sing 1.3824345 N Y
7 C4 C5 C C sing 1.3822048 N Y
8 O20 C21 O C sing 1.3565891 N N
9 O20 C14 O C sing 1.3594664 N N
10 O30 C27 O C doub 1.2146453 N N
11 C21 C26 C C doub 1.3902899 N Y
12 C2 C1 C C doub 1.3822048 N Y
13 C24 C27 C C sing 1.4740698 N N
14 C24 C25 C C doub 1.3973868 N Y
15 C27 O29 C O sing 1.3485714 N N
16 C14 C13 C C doub 1.3817011 N Y
17 C14 C15 C C sing 1.3909478 N Y
18 C13 C12 C C sing 1.3987083 N Y
19 C26 C25 C C sing 1.3767055 N Y
20 C5 C6 C C doub 1.3816751 N Y
21 C1 C6 C C sing 1.3826547 N Y
22 C15 C16 C C doub 1.3794379 N Y
23 O18 C17 O C doub 1.2152325 N N
24 C12 C17 C C sing 1.4729481 N N
25 C12 C11 C C doub 1.4031917 N Y
26 C6 S7 C S sing 1.7623901 N N
27 C17 O19 C O sing 1.347223 N N
28 C16 C11 C C sing 1.389983 N Y
29 C11 N10 C N sing 1.3907343 N N
30 N10 S7 N S sing 1.6561573 N N
31 S7 O8 S O doub 1.4209212 N N
32 S7 O9 S O doub 1.4209483 N N
33 C1 H1 C H sing 1.0805063 N N
34 C2 H2 C H sing 1.0798259 N N
35 C4 H3 C H sing 1.079862 N N
36 C5 H4 C H sing 1.0806206 N N
37 N10 H5 N H sing 0.96955657 N N
38 C13 H6 C H sing 1.079391 N N
39 C15 H7 C H sing 1.0797231 N N
40 C16 H8 C H sing 1.0800362 N N
41 O19 H9 O H sing 0.96641815 N N
42 C22 H10 C H sing 1.0801861 N N
43 C23 H11 C H sing 1.0797157 N N
44 C25 H12 C H sing 1.0809982 N N
45 C26 H13 C H sing 1.0800704 N N
46 C28 H14 C H sing 1.0903916 N N
47 C28 H15 C H sing 1.0900408 N N
48 C28 H16 C H sing 1.0903367 N N
49 O29 H17 O H sing 0.9665847 N N



1O1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1O1 4ju3 Open in New Window Bound ligand 2 1