Chemical Components in the PDB

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A7I : Summary

Code

A7I

One-letter code

X

Molecule name

5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide
OpenEye OEToolkits 1.7.2 5-chloranyl-N-[2-[(1-propan-2-ylpiperidin-4-yl)sulfamoyl]ethyl]thiophene-2-carboxamide

Formula

C15 H24 Cl N3 O3 S2

Formal charge

0

Molecular weight

393.952 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCS(=O)(=O)NC1CCN(C(C)C)CC1)c2sc(Cl)cc2
SMILES CACTVS 3.370 CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2
SMILES OpenEye OEToolkits 1.7.2 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl
Canonical SMILES CACTVS 3.370 CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl

IUPAC InChI

InChI=1S/C15H24ClN3O3S2/c1-11(2)19-8-5-12(6-9-19)18-24(21,22)10-7-17-15(20)13-3-4-14(16)23-13/h3-4,11-12,18H,5-10H2,1-2H3,(H,17,20)

IUPAC InChI key

XIOBNAKYNXSFFO-UHFFFAOYSA-N
A7I

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-14

Last modified at

2014-04-30

Status

Released

Obsoleted

Not Assigned



A7I : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C15 N N N 0 3.855 -0.6 1.452
2 C16 C C16 N N N 0 4.441 -1.84 0.773
3 N17 N N17 N N N 0 5.574 -1.447 -0.074
4 C20 C C20 N N N 0 6.248 -2.626 -0.633
5 C22 C C22 N N N 0 7.42 -2.177 -1.507
6 C21 C C21 N N N 0 6.769 -3.503 0.507
7 C18 C C18 N N N 0 5.147 -0.53 -1.139
8 C19 C C19 N N N 0 4.582 0.749 -0.517
9 C14 C C14 N N N 0 3.394 0.392 0.381
10 N13 N N13 N N N 0 2.886 1.606 1.025
11 S12 S S12 N N N 0 1.614 2.428 0.354
12 O23 O O23 N N N 0 1.42 3.539 1.219
13 O24 O O24 N N N 0 1.992 2.613 -1.003
14 C10 C C10 N N N 0 0.217 1.276 0.474
15 C9 C C9 N N N 0 -1.033 1.928 -0.12
16 N8 N N8 N N N 0 -2.161 0.998 -0.023
17 C7 C C7 N N N 0 -3.374 1.359 -0.486
18 O25 O O25 N N N 0 -3.532 2.458 -0.985
19 C3 C C3 N Y N 0 -4.502 0.429 -0.39
20 C2 C C2 N Y N 0 -5.774 0.679 -0.822
21 C1 C C1 N Y N 0 -6.636 -0.369 -0.608
22 C5 C C5 N Y N 0 -6.091 -1.443 -0.021
23 CL6 CL CL6 N N N 0 -6.953 -2.9 0.363
24 S4 S S4 N Y N 0 -4.433 -1.189 0.294
25 H151 H H151 N N N 0 3.004 -0.891 2.069
26 H152 H H152 N N N 0 4.616 -0.134 2.078
27 H161 H H161 N N N 0 4.782 -2.543 1.533
28 H162 H H162 N N N 0 3.675 -2.314 0.159
29 H14 H H14 N N N 0 2.606 -0.06 -0.22
30 H20 H H20 N N N 0 5.542 -3.196 -1.236
31 H181 H H181 N N N 0 6.002 -0.282 -1.768
32 H182 H H182 N N N 0 4.378 -1.01 -1.745
33 H221 H H221 N N N 0 8.126 -1.607 -0.904
34 H222 H H222 N N N 0 7.92 -3.052 -1.922
35 H223 H H223 N N N 0 7.049 -1.552 -2.319
36 H211 H H211 N N N 0 7.475 -2.933 1.111
37 H212 H H212 N N N 0 5.934 -3.824 1.13
38 H213 H H213 N N N 0 7.269 -4.379 0.093
39 H191 H H191 N N N 0 5.354 1.237 0.077
40 H192 H H192 N N N 0 4.251 1.422 -1.308
41 H13 H H13 N N N 0 3.294 1.929 1.843
42 H101 H H101 N N N 0 0.449 0.365 -0.078
43 H102 H H102 N N N 0 0.037 1.031 1.521
44 H91C H H91C N N N 0 -1.265 2.839 0.432
45 H92C H H92C N N N 0 -0.853 2.173 -1.167
46 H8 H H8 N N N 0 -2.035 0.122 0.374
47 H2 H H2 N N N 0 -6.072 1.608 -1.285
48 H1 H H1 N N N 0 -7.678 -0.331 -0.892



A7I : 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 C15 C16 C C sing 1.53 N N
2 C15 C14 C C sing 1.53 N N
3 C16 N17 C N sing 1.47 N N
4 N17 C20 N C sing 1.47 N N
5 N17 C18 N C sing 1.47 N N
6 C20 C22 C C sing 1.53 N N
7 C20 C21 C C sing 1.53 N N
8 C18 C19 C C sing 1.53 N N
9 C19 C14 C C sing 1.53 N N
10 C14 N13 C N sing 1.47 N N
11 N13 S12 N S sing 1.66 N N
12 S12 O23 S O doub 1.42 N N
13 S12 O24 S O doub 1.42 N N
14 S12 C10 S C sing 1.81 N N
15 C10 C9 C C sing 1.53 N N
16 C9 N8 C N sing 1.47 N N
17 N8 C7 N C sing 1.35 N N
18 C7 O25 C O doub 1.22 N N
19 C7 C3 C C sing 1.47 N N
20 C3 C2 C C doub 1.37 N Y
21 C3 S4 C S sing 1.76 N Y
22 C2 C1 C C sing 1.37 N Y
23 C1 C5 C C doub 1.34 N Y
24 C5 CL6 C CL sing 1.74 N N
25 C5 S4 C S sing 1.71 N Y
26 C15 H151 C H sing 1.09 N N
27 C15 H152 C H sing 1.09 N N
28 C16 H161 C H sing 1.09 N N
29 C16 H162 C H sing 1.09 N N
30 C14 H14 C H sing 1.09 N N
31 C20 H20 C H sing 1.09 N N
32 C18 H181 C H sing 1.09 N N
33 C18 H182 C H sing 1.09 N N
34 C22 H221 C H sing 1.09 N N
35 C22 H222 C H sing 1.09 N N
36 C22 H223 C H sing 1.09 N N
37 C21 H211 C H sing 1.09 N N
38 C21 H212 C H sing 1.09 N N
39 C21 H213 C H sing 1.09 N N
40 C19 H191 C H sing 1.09 N N
41 C19 H192 C H sing 1.09 N N
42 N13 H13 N H sing 0.97 N N
43 C10 H101 C H sing 1.09 N N
44 C10 H102 C H sing 1.09 N N
45 C9 H91C C H sing 1.09 N N
46 C9 H92C C H sing 1.09 N N
47 N8 H8 N H sing 0.97 N N
48 C2 H2 C H sing 1.08 N N
49 C1 H1 C H sing 1.08 N N



A7I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A7I 4a7i Open in New Window Bound ligand 1 1