Chemical Components in the PDB

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21F : Summary

Code

21F

One-letter code

X

Molecule name

N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[(4-chloranyl-5-iodanyl-2-methoxy-phenyl)amino]ethanoyl]piperidin-4-yl]ethanesulfonamide

Formula

C16 H23 Cl I N3 O4 S

Formal charge

0

Molecular weight

515.794 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I

IUPAC InChI

InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3

IUPAC InChI key

IECPGMHQJFPFAZ-UHFFFAOYSA-N
21F

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-15

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned



21F : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C02 N Y N 0 4.873 -0.473 0.195
2 C03 C C03 N Y N 0 3.759 0.323 -0.0050
3 C05 C C05 N Y N 0 2.506 -0.251 -0.116
4 C06 C C06 N Y N 0 2.365 -1.628 -0.027
5 C08 C C08 N N N 0 -0.082 -1.367 -0.352
6 C09 C C09 N N N 0 -1.312 -2.234 -0.438
7 C11 C C11 N N N 0 -2.656 -0.214 -0.762
8 C12 C C12 N N N 0 -3.696 0.277 0.25
9 C13 C C13 N N N 0 -5.001 -0.496 0.05
10 C16 C C16 N N N 0 -8.079 0.365 -0.767
11 C17 C C17 N N N 0 -9.125 1.354 -1.288
12 C20 C C20 N N N 0 -4.756 -1.987 0.293
13 C21 C C21 N N N 0 -3.729 -2.503 -0.719
14 C23 C C23 N Y N 0 3.486 -2.429 0.174
15 C25 C C25 N N N 0 4.546 -4.538 0.467
16 C26 C C26 N Y N 0 4.738 -1.847 0.284
17 CL1 CL CL1 N N N 0 6.444 0.253 0.334
18 H051 H H051 N N N 0 1.638 0.372 -0.271
19 H071 H H071 N N N 0 0.999 -3.175 -0.078
20 H081 H H081 N N N 0 -0.185 -0.672 0.481
21 H082 H H082 N N N 0 0.034 -0.808 -1.28
22 H1 H H1 N N Y 0 -8.623 2.228 -1.702
23 H111 H H111 N N N 0 -1.696 0.261 -0.56
24 H112 H H112 N N N 0 -2.983 0.034 -1.771
25 H121 H H121 N N N 0 -3.876 1.341 0.1
26 H122 H H122 N N N 0 -3.326 0.109 1.262
27 H131 H H131 N N N 0 -5.358 -0.348 -0.97
28 H141 H H141 N N N 0 -6.044 -0.365 1.895
29 H161 H H161 N N N 0 -8.581 -0.51 -0.354
30 H162 H H162 N N N 0 -7.43 0.057 -1.587
31 H171 H H171 N N N 0 -9.722 0.876 -2.065
32 H172 H H172 N N N 0 -9.774 1.661 -0.469
33 H201 H H201 N N N 0 -4.377 -2.133 1.304
34 H202 H H202 N N N 0 -5.692 -2.534 0.173
35 H211 H H211 N N N 0 -3.477 -3.538 -0.488
36 H212 H H212 N N N 0 -4.144 -2.442 -1.725
37 H251 H H251 N N N 0 5.234 -4.365 -0.361
38 H252 H H252 N N N 0 5.015 -4.23 1.401
39 H253 H H253 N N N 0 4.298 -5.599 0.517
40 H261 H H261 N N N 0 5.61 -2.467 0.436
41 I04 I I04 N N N 0 3.972 2.403 -0.14
42 N07 N N07 N N N 0 1.097 -2.212 -0.14
43 N10 N N10 N N N 0 -2.521 -1.671 -0.632
44 N14 N N14 N N N 0 -6.008 -0.0060 0.994
45 O18 O O18 N N N 0 -7.873 1.397 1.684
46 O19 O O19 N N N 0 -6.273 2.185 -0.03
47 O22 O O22 N N N 0 -1.213 -3.439 -0.333
48 O24 O O24 N N N 0 3.352 -3.78 0.26
49 S15 S S15 N N N 0 -7.086 1.16 0.525



21F : Chemical Bonds

Total Number of Bonds: 50
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 C16 C C sing 1.53 N N
5 C20 C21 C C sing 1.53 N N
6 C21 N10 C N sing 1.47 N N
7 C26 C02 C C doub 1.38 N Y
8 C26 C23 C C sing 1.39 N Y
9 CL1 C02 CL C sing 1.74 N N
10 C02 C03 C C sing 1.38 N Y
11 C03 I04 C I sing 2.1 N N
12 C03 C05 C C doub 1.38 N Y
13 C05 C06 C C sing 1.39 N Y
14 C06 N07 C N sing 1.4 N N
15 C06 C23 C C doub 1.39 N Y
16 N07 C08 N C sing 1.47 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 C16 S C sing 1.81 N N
24 S15 O18 S O doub 1.42 N N
25 S15 O19 S O doub 1.42 N N
26 C23 O24 C O sing 1.36 N N
27 O24 C25 O C sing 1.43 N N
28 C13 H131 C H sing 1.09 N N
29 C17 H171 C H sing 1.09 N N
30 C17 H172 C H sing 1.09 N N
31 C17 H1 C H sing 1.09 N N
32 C20 H201 C H sing 1.09 N N
33 C20 H202 C H sing 1.09 N N
34 C21 H211 C H sing 1.09 N N
35 C21 H212 C H sing 1.09 N N
36 C26 H261 C H sing 1.08 N N
37 C05 H051 C H sing 1.08 N N
38 N07 H071 N H sing 0.97 N N
39 C08 H081 C H sing 1.09 N N
40 C08 H082 C H sing 1.09 N N
41 C11 H111 C H sing 1.09 N N
42 C11 H112 C H sing 1.09 N N
43 C12 H121 C H sing 1.09 N N
44 C12 H122 C H sing 1.09 N N
45 N14 H141 N H sing 0.97 N N
46 C16 H161 C H sing 1.09 N N
47 C16 H162 C H sing 1.09 N N
48 C25 H251 C H sing 1.09 N N
49 C25 H252 C H sing 1.09 N N
50 C25 H253 C H sing 1.09 N N



21F : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
21F 4lyh Open in New Window Bound ligand 2 1
21F 4lyj Open in New Window Bound ligand 1 1