Chemical Components in the PDB

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D46 : Summary

Code

D46

One-letter code

X

Molecule name

N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.7.2 (5R)-N-[2-[[(5-chloranylthiophen-2-yl)carbonylamino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

Formula

C20 H19 Cl N4 O2 S2

Formal charge

0

Molecular weight

446.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
SMILES CACTVS 3.370 CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.2 CN1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1
Canonical SMILES CACTVS 3.370 CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3CNC(=O)c4sc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.2 C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3CNC(=O)c4ccc(s4)Cl)C1

IUPAC InChI

InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)

IUPAC InChI key

LMUFNFLXBDOGET-UHFFFAOYSA-N
D46

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-28

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned



D46 : 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 C1 C C1 N Y N 0 -1.858 5.372 0.344
2 CL1 CL CL1 N N N 0 -5.397 -3.551 1.853
3 C2 C C2 N Y N 0 -2.135 4.371 -0.568
4 C3 C C3 N Y N 0 -1.342 3.241 -0.618
5 C4 C C4 N Y N 0 -0.265 3.112 0.249
6 C5 C C5 N Y N 0 0.01 4.12 1.165
7 C6 C C6 N Y N 0 -0.786 5.246 1.209
8 C7 C C7 N N N 0 -1.645 2.15 -1.612
9 N8 N N8 N N N 0 -2.363 1.063 -0.942
10 C9 C C9 N N N 0 -2.74 -0.027 -1.639
11 C10 C C10 N Y N 0 -3.458 -1.113 -0.968
12 O11 O O11 N N N 0 -2.484 -0.109 -2.826
13 N12 N N12 N N N 0 0.54 1.969 0.202
14 C13 C C13 N N N 0 1.862 2.065 0.445
15 C14 C C14 N Y N 0 2.725 0.882 0.298
16 O15 O O15 N N N 0 2.341 3.13 0.786
17 S16 S S16 N Y N 0 -3.901 -1.145 0.733
18 C17 C C17 N Y N 0 -4.632 -2.677 0.563
19 C18 C C18 N Y N 0 -4.537 -3.115 -0.7
20 C19 C C19 N Y N 0 -3.895 -2.262 -1.566
21 N20 N N20 N Y N 0 4.01 0.853 0.505
22 C21 C C21 N Y N 0 4.613 -0.3 0.322
23 C22 C C22 N Y N 0 3.788 -1.306 -0.063
24 S23 S S23 N Y N 0 2.187 -0.725 -0.178
25 C24 C C24 N N N 0 4.244 -2.722 -0.338
26 N25 N N25 N N N 0 5.706 -2.719 -0.499
27 C26 C C26 N N N 0 6.355 -2.031 0.626
28 C27 C C27 N N N 0 6.107 -0.523 0.517
29 C28 C C28 N N N 0 6.223 -4.086 -0.648
30 H1 H H1 N N N 0 -2.477 6.256 0.378
31 H2 H H2 N N N 0 -2.973 4.472 -1.242
32 H5 H H5 N N N 0 0.847 4.022 1.841
33 H6 H H6 N N N 0 -0.572 6.03 1.921
34 H7 H H7 N N N 0 -2.262 2.552 -2.416
35 H7A H H7A N N N 0 -0.712 1.767 -2.027
36 HN8 H HN8 N N N 0 -2.567 1.128 0.005
37 HN12 H HN12 N N N 0 0.146 1.107 -0.007
38 H18 H H18 N N N 0 -4.939 -4.066 -1.015
39 H19 H H19 N N N 0 -3.748 -2.479 -2.613
40 H24 H H24 N N N 0 3.968 -3.364 0.498
41 H24A H H24A N N N 0 3.776 -3.086 -1.253
42 H26 H H26 N N N 0 5.942 -2.4 1.565
43 H26A H H26A N N N 0 7.427 -2.225 0.601
44 H27 H H27 N N N 0 6.654 -0.121 -0.335
45 H27A H H27A N N N 0 6.436 -0.03 1.432
46 H28 H H28 N N N 0 5.724 -4.573 -1.486
47 H28A H H28A N N N 0 7.296 -4.051 -0.835
48 H28B H H28B N N N 0 6.031 -4.648 0.266



D46 : Chemical Bonds

Total Number of Bonds: 51
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 1.38 N Y
3 CL1 C17 CL C sing 1.74 N N
4 C2 C3 C C sing 1.38 N Y
5 C3 C4 C C doub 1.39 N Y
6 C3 C7 C C sing 1.51 N N
7 C4 C5 C C sing 1.39 N Y
8 C4 N12 C N sing 1.4 N N
9 C5 C6 C C doub 1.38 N Y
10 C7 N8 C N sing 1.46 N N
11 N8 C9 N C sing 1.35 N N
12 C9 C10 C C sing 1.46 N N
13 C9 O11 C O doub 1.22 N N
14 C10 S16 C S sing 1.76 N Y
15 C10 C19 C C doub 1.37 N Y
16 N12 C13 N C sing 1.35 N N
17 C13 C14 C C sing 1.47 N N
18 C13 O15 C O doub 1.22 N N
19 C14 N20 C N doub 1.3 N Y
20 C14 S23 C S sing 1.76 N Y
21 S16 C17 S C sing 1.71 N Y
22 C17 C18 C C doub 1.34 N Y
23 C18 C19 C C sing 1.37 N Y
24 N20 C21 N C sing 1.31 N Y
25 C21 C22 C C doub 1.36 N Y
26 C21 C27 C C sing 1.52 N N
27 C22 S23 C S sing 1.71 N Y
28 C22 C24 C C sing 1.51 N N
29 C24 N25 C N sing 1.47 N N
30 N25 C26 N C sing 1.47 N N
31 N25 C28 N C sing 1.47 N N
32 C26 C27 C C sing 1.53 N N
33 C1 H1 C H sing 1.08 N N
34 C2 H2 C H sing 1.08 N N
35 C5 H5 C H sing 1.08 N N
36 C6 H6 C H sing 1.08 N N
37 C7 H7 C H sing 1.09 N N
38 C7 H7A C H sing 1.09 N N
39 N8 HN8 N H sing 0.97 N N
40 N12 HN12 N H sing 0.97 N N
41 C18 H18 C H sing 1.08 N N
42 C19 H19 C H sing 1.08 N N
43 C24 H24 C H sing 1.09 N N
44 C24 H24A C H sing 1.09 N N
45 C26 H26 C H sing 1.09 N N
46 C26 H26A C H sing 1.09 N N
47 C27 H27 C H sing 1.09 N N
48 C27 H27A C H sing 1.09 N N
49 C28 H28 C H sing 1.09 N N
50 C28 H28A C H sing 1.09 N N
51 C28 H28B C H sing 1.09 N N



D46 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
D46 3tk6 Open in New Window Bound ligand 1 1