Chemical Components in the PDB

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21C : Summary

Code

21C

One-letter code

X

Molecule name

N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[[4,5-bis(chloranyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperidin-4-yl]ethanesulfonamide

Formula

C15 H21 Cl2 N3 O4 S

Formal charge

0

Molecular weight

410.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2O
SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O
SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl

IUPAC InChI

InChI=1S/C15H21Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h7-8,10,18-19,21H,2-6,9H2,1H3

IUPAC InChI key

RIUWVQAWHOOGFK-UHFFFAOYSA-N
21C

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-14

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned



21C : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C13 N N N 0 -3.995 -0.69 0.034
2 C17 C C17 N N N 0 -5.428 2.282 0.065
3 C20 C C20 N N N 0 -3.574 -2.123 -0.299
4 C21 C C21 N N N 0 -2.477 -2.568 0.673
5 CL1 CL CL1 N N N 0 7.269 1.466 -0.29
6 C02 C C02 N Y N 0 5.801 0.547 -0.182
7 C03 C C03 N Y N 0 4.602 1.189 0.074
8 CL2 CL CL2 N N N 0 4.569 2.911 0.287
9 C05 C C05 N Y N 0 3.429 0.46 0.161
10 C06 C C06 N Y N 0 3.454 -0.916 -0.0090
11 N07 N N07 N N N 0 2.268 -1.656 0.078
12 C08 C C08 N N N 0 0.999 -0.976 0.349
13 C09 C C09 N N N 0 -0.115 -1.99 0.392
14 N10 N N10 N N N 0 -1.38 -1.591 0.628
15 C11 C C11 N N N 0 -1.69 -0.171 0.845
16 C12 C C12 N N N 0 -2.796 0.247 -0.129
17 N14 N N14 N N N 0 -5.067 -0.272 -0.872
18 S15 S S15 N N N 0 -6.272 0.725 -0.327
19 O16 O O16 N N N 0 -6.736 0.096 0.86
20 C18 C C18 N N N 0 -6.447 3.297 0.586
21 O19 O O19 N N N 0 -7.126 0.889 -1.45
22 O22 O O22 N N N 0 0.127 -3.165 0.214
23 C23 C C23 N Y N 0 4.662 -1.562 -0.267
24 O24 O O24 N N N 0 4.691 -2.911 -0.435
25 C25 C C25 N Y N 0 5.831 -0.826 -0.359
26 H131 H H131 N N N 0 -4.352 -0.646 1.063
27 H171 H H171 N N N 0 -4.671 2.103 0.829
28 H172 H H172 N N N 0 -4.952 2.673 -0.834
29 H201 H H201 N N N 0 -4.434 -2.786 -0.205
30 H202 H H202 N N N 0 -3.194 -2.162 -1.32
31 H211 H H211 N N N 0 -2.882 -2.616 1.684
32 H212 H H212 N N N 0 -2.105 -3.549 0.379
33 H051 H H051 N N N 0 2.494 0.962 0.361
34 H071 H H071 N N N 0 2.287 -2.618 -0.041
35 H081 H H081 N N N 0 1.06 -0.462 1.308
36 H082 H H082 N N N 0 0.8 -0.251 -0.44
37 H111 H H111 N N N 0 -2.031 -0.024 1.87
38 H112 H H112 N N N 0 -0.798 0.428 0.665
39 H121 H H121 N N N 0 -2.422 0.185 -1.151
40 H122 H H122 N N N 0 -3.102 1.271 0.086
41 H141 H H141 N N N 0 -5.071 -0.58 -1.792
42 H182 H H182 N N N 0 -7.204 3.476 -0.178
43 H183 H H183 N N N 0 -6.923 2.906 1.485
44 H2 H H2 N N Y 0 -5.94 4.233 0.821
45 H241 H H241 N N N 0 4.57 -3.196 -1.352
46 H251 H H251 N N N 0 6.767 -1.323 -0.563



21C : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C20 C C sing 1.53 N N
2 C13 C12 C C sing 1.53 N N
3 C13 N14 C N sing 1.46 N N
4 C17 S15 C S sing 1.81 N N
5 C17 C18 C C sing 1.53 N N
6 C20 C21 C C sing 1.53 N N
7 C21 N10 C N sing 1.47 N N
8 CL1 C02 CL C sing 1.74 N N
9 C02 C03 C C doub 1.38 N Y
10 C02 C25 C C sing 1.38 N Y
11 C03 CL2 C CL sing 1.74 N N
12 C03 C05 C C sing 1.38 N Y
13 C05 C06 C C doub 1.39 N Y
14 C06 N07 C N sing 1.4 N N
15 C06 C23 C C sing 1.39 N Y
16 N07 C08 N C sing 1.46 N N
17 C08 C09 C C sing 1.51 N N
18 C09 N10 C N sing 1.35 N N
19 C09 O22 C O doub 1.21 N N
20 N10 C11 N C sing 1.47 N N
21 C11 C12 C C sing 1.53 N N
22 N14 S15 N S sing 1.66 N N
23 S15 O16 S O doub 1.42 N N
24 S15 O19 S O doub 1.42 N N
25 C23 O24 C O sing 1.36 N N
26 C23 C25 C C doub 1.38 N Y
27 C13 H131 C H sing 1.09 N N
28 C17 H171 C H sing 1.09 N N
29 C17 H172 C H sing 1.09 N N
30 C20 H201 C H sing 1.09 N N
31 C20 H202 C H sing 1.09 N N
32 C21 H211 C H sing 1.09 N N
33 C21 H212 C H sing 1.09 N N
34 C05 H051 C H sing 1.08 N N
35 N07 H071 N H sing 0.97 N N
36 C08 H081 C H sing 1.09 N N
37 C08 H082 C H sing 1.09 N N
38 C11 H111 C H sing 1.09 N N
39 C11 H112 C H sing 1.09 N N
40 C12 H121 C H sing 1.09 N N
41 C12 H122 C H sing 1.09 N N
42 N14 H141 N H sing 0.97 N N
43 C18 H182 C H sing 1.09 N N
44 C18 H183 C H sing 1.09 N N
45 C18 H2 C H sing 1.09 N N
46 O24 H241 O H sing 0.97 N N
47 C25 H251 C H sing 1.08 N N



21C : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
21C 4lyf Open in New Window Bound ligand 1 1