Chemical Components in the PDB

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B11 : Summary

Code

B11

One-letter code

X

Molecule name

N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE

Synonyms

4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
OpenEye OEToolkits 1.5.0 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide

Formula

C24 H26 F N3 O4 S

Formal charge

0

Molecular weight

471.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4
SMILES CACTVS 3.341 Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O
Canonical SMILES CACTVS 3.341 Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O

IUPAC InChI

InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

IUPAC InChI key

JHHBGNIRSUTQAS-UHFFFAOYSA-N
B11

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



B11 : Atoms of Molecule

Total Number of Atoms: 59
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 6.314 -2.021 -0.703
2 C2 C C2 N Y N 0 5.878 -3.272 -0.313
3 C3 C C3 N Y N 0 4.743 -3.398 0.467
4 C4 C C4 N Y N 0 4.041 -2.273 0.857
5 C5 C C5 N Y N 0 4.477 -1.018 0.475
6 C6 C C6 N Y N 0 5.613 -0.89 -0.312
7 O7 O O7 N N N 0 6.04 0.342 -0.694
8 C8 C C8 N N N 0 3.713 0.208 0.901
9 N9 N N9 N N N 0 2.863 0.665 -0.207
10 C10 C C10 N N N 0 2.149 1.856 0.272
11 C11 C C11 N N N 0 1.757 2.73 -0.922
12 C12 C C12 N N N 0 1.043 3.988 -0.416
13 N13 N N13 N N N 0 -0.086 3.582 0.432
14 C14 C C14 N N N 0 0.166 2.67 1.555
15 C15 C C15 N N N 0 0.89 1.426 1.028
16 S16 S S16 N N N 0 -1.614 4.144 0.127
17 N17 N N17 N N N 0 -2.337 3.074 -0.91
18 O18 O O18 N N N 0 -2.319 4.028 1.355
19 O19 O O19 N N N 0 -1.443 5.344 -0.613
20 C20 C C20 N Y N 0 -2.598 1.766 -0.494
21 C21 C C21 N Y N 0 -2.306 0.7 -1.333
22 C22 C C22 N Y N 0 -2.562 -0.597 -0.915
23 C23 C C23 N Y N 0 -3.118 -0.825 0.336
24 C24 C C24 N Y N 0 -3.413 0.239 1.168
25 C25 C C25 N Y N 0 -3.155 1.532 0.757
26 O26 O O26 N N N 0 -2.272 -1.644 -1.731
27 C27 C C27 N Y N 0 -2.514 -2.776 -1.019
28 C28 C C28 N Y N 0 -3.751 -3.4 -1.105
29 C29 C C29 N Y N 0 -3.995 -4.551 -0.381
30 C30 C C30 N Y N 0 -3.007 -5.082 0.431
31 C31 C C31 N Y N 0 -1.772 -4.461 0.518
32 C32 C C32 N Y N 0 -1.523 -3.313 -0.209
33 F1 F F1 N N N 0 -3.248 -6.207 1.139
34 H1 H H1 N N N 0 7.201 -1.924 -1.312
35 H2 H H2 N N N 0 6.424 -4.153 -0.617
36 H3 H H3 N N N 0 4.403 -4.377 0.77
37 H4 H H4 N N N 0 3.155 -2.373 1.466
38 HO7 H HO7 N N N 0 5.609 0.538 -1.537
39 H81 H 1H8 N N N 0 3.088 -0.034 1.762
40 H82 H 2H8 N N N 0 4.414 0.998 1.171
41 HN9 H HN9 N N N 0 3.484 0.974 -0.939
42 H10 H H10 N N N 0 2.797 2.424 0.94
43 H111 H 1H11 N N N 0 2.653 3.016 -1.473
44 H112 H 2H11 N N N 0 1.089 2.171 -1.577
45 H121 H 1H12 N N N 0 1.738 4.593 0.165
46 H122 H 2H12 N N N 0 0.675 4.564 -1.265
47 H141 H 1H14 N N N 0 0.79 3.168 2.298
48 H142 H 2H14 N N N 0 -0.781 2.377 2.008
49 H151 H 1H15 N N N 0 0.23 0.88 0.354
50 H152 H 2H15 N N N 0 1.168 0.785 1.864
51 H17 H H17 N N N 0 -2.579 3.356 -1.806
52 H21 H H21 N N N 0 -1.873 0.879 -2.306
53 H23 H H23 N N N 0 -3.32 -1.835 0.661
54 H24 H H24 N N N 0 -3.846 0.058 2.141
55 H25 H H25 N N N 0 -3.386 2.361 1.409
56 H28 H H28 N N N 0 -4.522 -2.986 -1.737
57 H29 H H29 N N N 0 -4.957 -5.036 -0.448
58 H31 H H31 N N N 0 -1.003 -4.876 1.151
59 H32 H H32 N N N 0 -0.56 -2.829 -0.142



B11 : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.38 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C doub 1.38 N Y
7 C3 H3 C H sing 1.08 N N
8 C4 C5 C C sing 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C6 C C doub 1.39 N Y
11 C5 C8 C C sing 1.51 N N
12 C6 O7 C O sing 1.36 N N
13 O7 HO7 O H sing 0.97 N N
14 C8 N9 C N sing 1.47 N N
15 C8 H81 C H sing 1.09 N N
16 C8 H82 C H sing 1.09 N N
17 N9 C10 N C sing 1.47 N N
18 N9 HN9 N H sing 1.01 N N
19 C10 C11 C C sing 1.53 N N
20 C10 C15 C C sing 1.53 N N
21 C10 H10 C H sing 1.09 N N
22 C11 C12 C C sing 1.53 N N
23 C11 H111 C H sing 1.09 N N
24 C11 H112 C H sing 1.09 N N
25 C12 N13 C N sing 1.47 N N
26 C12 H121 C H sing 1.09 N N
27 C12 H122 C H sing 1.09 N N
28 N13 C14 N C sing 1.47 N N
29 N13 S16 N S sing 1.66 N N
30 C14 C15 C C sing 1.53 N N
31 C14 H141 C H sing 1.09 N N
32 C14 H142 C H sing 1.09 N N
33 C15 H151 C H sing 1.09 N N
34 C15 H152 C H sing 1.09 N N
35 S16 N17 S N sing 1.66 N N
36 S16 O18 S O doub 1.42 N N
37 S16 O19 S O doub 1.42 N N
38 N17 C20 N C sing 1.4 N N
39 N17 H17 N H sing 0.97 N N
40 C20 C21 C C doub 1.39 N Y
41 C20 C25 C C sing 1.39 N Y
42 C21 C22 C C sing 1.39 N Y
43 C21 H21 C H sing 1.08 N N
44 C22 C23 C C doub 1.39 N Y
45 C22 O26 C O sing 1.36 N N
46 C23 C24 C C sing 1.38 N Y
47 C23 H23 C H sing 1.08 N N
48 C24 C25 C C doub 1.38 N Y
49 C24 H24 C H sing 1.08 N N
50 C25 H25 C H sing 1.08 N N
51 O26 C27 O C sing 1.36 N N
52 C27 C28 C C doub 1.39 N Y
53 C27 C32 C C sing 1.39 N Y
54 C28 C29 C C sing 1.38 N Y
55 C28 H28 C H sing 1.08 N N
56 C29 C30 C C doub 1.38 N Y
57 C29 H29 C H sing 1.08 N N
58 C30 C31 C C sing 1.39 N Y
59 C30 F1 C F sing 1.35 N N
60 C31 C32 C C doub 1.38 N Y
61 C31 H31 C H sing 1.08 N N
62 C32 H32 C H sing 1.08 N N



B11 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B11 1zz2 Open in New Window Bound ligand 1 1