Chemical Components in the PDB

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2GN : Summary

Code

2GN

One-letter code

X

Molecule name

N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dichloro-N-{3-cyano-6-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-5-(morpholin-4-ylsulfonyl)benzamide
OpenEye OEToolkits 1.9.2 2,4-bis(chloranyl)-N-[3-cyano-6-[[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide

Formula

C27 H24 Cl2 N8 O4 S2

Formal charge

0

Molecular weight

659.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6
SMILES CACTVS 3.385 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6
Canonical SMILES CACTVS 3.385 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6

IUPAC InChI

InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)

IUPAC InChI key

KXJHJZRFLLSTJD-UHFFFAOYSA-N
2GN

wwPDB Information

Atom count

67 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



2GN : Atoms of Molecule

Total Number of Atoms: 67
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O25 O O25 N N N 0 -5.548 -1.894 0.419
2 S21 S S21 N N N 0 -6.197 -0.696 0.015
3 O24 O O24 N N N 0 -7.24 -0.665 -0.949
4 N23 N N23 N N N 0 -6.81 -0.009 1.391
5 C28 C C28 N N N 0 -7.945 0.926 1.329
6 C30 C C30 N N N 0 -9.004 0.468 2.339
7 O31 O O31 N N N 0 -8.391 0.298 3.619
8 C29 C C29 N N N 0 -7.379 -0.712 3.653
9 C27 C C27 N N N 0 -6.241 -0.319 2.711
10 C18 C C18 N Y N 0 -4.933 0.376 -0.585
11 C16 C C16 N Y N 0 -3.623 -0.054 -0.612
12 C22 C C22 N Y N 0 -5.259 1.645 -1.034
13 CL2 CL CL2 N N N 0 -6.912 2.174 -1.002
14 C19 C C19 N Y N 0 -4.273 2.494 -1.507
15 C17 C C17 N Y N 0 -2.956 2.079 -1.534
16 CL1 CL CL1 N N N 0 -1.72 3.143 -2.127
17 C14 C C14 N Y N 0 -2.622 0.796 -1.088
18 C13 C C13 N N N 0 -1.217 0.343 -1.119
19 O15 O O15 N N N 0 -0.348 1.085 -1.534
20 N10 N N10 N N N 0 -0.899 -0.893 -0.687
21 C5 C C5 N Y N 0 0.421 -1.319 -0.716
22 C2 C C2 N Y N 0 0.85 -2.55 -0.303
23 C6 C C6 N N N 0 -0.028 -3.556 0.215
24 N11 N N11 N N N 0 -0.724 -4.354 0.625
25 S7 S S7 N Y N 0 1.728 -0.382 -1.279
26 C3 C C3 N Y N 0 2.889 -1.656 -0.951
27 C8 C C8 N N N 0 4.382 -1.574 -1.203
28 N12 N N12 N N N 0 5.044 -2.649 -0.449
29 C9 C C9 N N N 0 4.414 -3.949 -0.723
30 C4 C C4 N N N 0 3.036 -3.997 -0.055
31 C1 C C1 N Y N 0 2.28 -2.735 -0.441
32 C32 C C32 N N N 0 6.483 -2.688 -0.742
33 C33 C C33 N Y N 0 7.135 -1.433 -0.224
34 C38 C C38 N Y N 0 7.633 -1.397 1.065
35 C37 C C37 N Y N 0 8.232 -0.249 1.545
36 C36 C C36 N Y N 0 8.334 0.874 0.727
37 C35 C C35 N Y N 0 7.831 0.832 -0.572
38 C34 C C34 N Y N 0 7.239 -0.322 -1.043
39 C06 C C06 N Y N 0 8.976 2.111 1.237
40 N01 N N01 N Y N 0 9.142 3.242 0.579
41 N02 N N02 N Y N 0 9.496 2.298 2.459
42 N05 N N05 N Y N 0 9.953 3.504 2.5
43 N04 N N04 N Y N 0 9.738 4.071 1.364
44 H281 H H281 N N N 0 -7.607 1.931 1.582
45 H282 H H282 N N N 0 -8.369 0.923 0.325
46 H271 H H271 N N N 0 -5.537 -1.147 2.622
47 H272 H H272 N N N 0 -5.728 0.558 3.106
48 H301 H H301 N N N 0 -9.789 1.221 2.409
49 H302 H H302 N N N 0 -9.434 -0.478 2.012
50 H291 H H291 N N N 0 -6.996 -0.809 4.669
51 H292 H H292 N N N 0 -7.803 -1.663 3.331
52 H16 H H16 N N N 0 -3.371 -1.045 -0.265
53 H19 H H19 N N N 0 -4.533 3.482 -1.855
54 H10 H H10 N N N 0 -1.592 -1.485 -0.356
55 H81 H H81 N N N 0 4.58 -1.698 -2.268
56 H82 H H82 N N N 0 4.757 -0.607 -0.868
57 H91 H H91 N N N 0 4.301 -4.078 -1.799
58 H92 H H92 N N N 0 5.04 -4.747 -0.324
59 H321 H H321 N N N 0 6.928 -3.557 -0.257
60 H322 H H322 N N N 0 6.632 -2.758 -1.82
61 H41 H H41 N N N 0 2.489 -4.872 -0.403
62 H42 H H42 N N N 0 3.154 -4.041 1.028
63 H38 H H38 N N N 0 7.554 -2.268 1.699
64 H34 H H34 N N N 0 6.853 -0.358 -2.051
65 H37 H H37 N N N 0 8.62 -0.221 2.552
66 H35 H H35 N N N 0 7.908 1.7 -1.21
67 H04 H H04 N N N 0 9.984 4.982 1.137



2GN : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O25 S21 O S doub 1.42 N N
2 S21 O24 S O doub 1.42 N N
3 S21 N23 S N sing 1.66 N N
4 S21 C18 S C sing 1.76 N N
5 N23 C28 N C sing 1.47 N N
6 N23 C27 N C sing 1.47 N N
7 C28 C30 C C sing 1.53 N N
8 C30 O31 C O sing 1.43 N N
9 O31 C29 O C sing 1.43 N N
10 C29 C27 C C sing 1.53 N N
11 C18 C16 C C sing 1.38 N Y
12 C18 C22 C C doub 1.39 N Y
13 C16 C14 C C doub 1.4 N Y
14 C22 CL2 C CL sing 1.74 N N
15 C22 C19 C C sing 1.38 N Y
16 C19 C17 C C doub 1.38 N Y
17 C17 CL1 C CL sing 1.74 N N
18 C17 C14 C C sing 1.4 N Y
19 C14 C13 C C sing 1.48 N N
20 C13 O15 C O doub 1.22 N N
21 C13 N10 C N sing 1.35 N N
22 N10 C5 N C sing 1.39 N N
23 C5 C2 C C doub 1.37 N Y
24 C5 S7 C S sing 1.7 N Y
25 C2 C6 C C sing 1.43 N N
26 C2 C1 C C sing 1.45 N Y
27 C6 N11 C N trip 1.14 N N
28 S7 C3 S C sing 1.75 N Y
29 C3 C8 C C sing 1.52 N N
30 C3 C1 C C doub 1.34 N Y
31 C8 N12 C N sing 1.47 N N
32 N12 C9 N C sing 1.47 N N
33 N12 C32 N C sing 1.47 N N
34 C9 C4 C C sing 1.53 N N
35 C4 C1 C C sing 1.52 N N
36 C32 C33 C C sing 1.51 N N
37 C33 C38 C C sing 1.38 N Y
38 C33 C34 C C doub 1.38 N Y
39 C38 C37 C C doub 1.38 N Y
40 C37 C36 C C sing 1.39 N Y
41 C36 C35 C C doub 1.39 N Y
42 C36 C06 C C sing 1.48 N N
43 C35 C34 C C sing 1.38 N Y
44 C06 N01 C N doub 1.32 N Y
45 C06 N02 C N sing 1.34 N Y
46 N01 N04 N N sing 1.29 N Y
47 N02 N05 N N doub 1.29 N Y
48 N05 N04 N N sing 1.29 N Y
49 C28 H281 C H sing 1.09 N N
50 C28 H282 C H sing 1.09 N N
51 C27 H271 C H sing 1.09 N N
52 C27 H272 C H sing 1.09 N N
53 C30 H301 C H sing 1.09 N N
54 C30 H302 C H sing 1.09 N N
55 C29 H291 C H sing 1.09 N N
56 C29 H292 C H sing 1.09 N N
57 C16 H16 C H sing 1.08 N N
58 C19 H19 C H sing 1.08 N N
59 N10 H10 N H sing 0.97 N N
60 C8 H81 C H sing 1.09 N N
61 C8 H82 C H sing 1.09 N N
62 C9 H91 C H sing 1.09 N N
63 C9 H92 C H sing 1.09 N N
64 C32 H321 C H sing 1.09 N N
65 C32 H322 C H sing 1.09 N N
66 C4 H41 C H sing 1.09 N N
67 C4 H42 C H sing 1.09 N N
68 C38 H38 C H sing 1.08 N N
69 C34 H34 C H sing 1.08 N N
70 C37 H37 C H sing 1.08 N N
71 C35 H35 C H sing 1.08 N N
72 N04 H04 N H sing 0.97 N N



2GN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2GN 3zm6 Open in New Window Bound ligand 1 1