Chemical Components in the PDB

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3SZ : Summary

Code

3SZ

One-letter code

X

Molecule name

3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
OpenEye OEToolkits 1.7.0 3-[[(1S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline

Formula

C19 H23 N3 O6 S2

Formal charge

0

Molecular weight

453.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
SMILES CACTVS 3.370 Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N
Canonical SMILES CACTVS 3.370 Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)S(=O)(=O)[N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N

IUPAC InChI

InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2

IUPAC InChI key

GMHIOMMKSMSRLY-UHFFFAOYSA-N
3SZ

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



3SZ : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 NAA N NAA N N N 0 5.738 -1.852 -1.527
2 OAB O OAB N N N 0 0.884 -0.968 -0.215
3 OAC O OAC N N N 0 1.098 0.58 1.735
4 OAD O OAD N N N 0 -3.779 2.088 -0.817
5 OAE O OAE N N N 0 -2.957 2.58 1.491
6 CAF C CAF N Y N 0 5.346 0.465 1.298
7 CAG C CAG N Y N 0 5.935 -0.357 0.358
8 CAH C CAH N Y N 0 3.973 0.628 1.314
9 CAI C CAI N Y N 0 -2.002 -0.157 1.679
10 CAJ C CAJ N Y N 0 -1.774 -1.504 1.889
11 CAK C CAK N Y N 0 3.767 -0.854 -0.555
12 CAL C CAL N Y N 0 -2.79 -0.629 -0.534
13 CAM C CAM N N N 0 -0.631 1.307 -2.276
14 CAN C CAN N N N 0 -2.459 -4.667 0.219
15 CAO C CAO N N N 0 -2.264 -4.167 -1.217
16 CAP C CAP N N N 0 0.815 1.246 -2.009
17 CAQ C CAQ N N N 0 -1.234 2.657 -1.851
18 CAR C CAR N N N 0 1.037 2.794 -0.023
19 CAS C CAS N N N 0 -0.371 3.171 0.502
20 OAT O OAT N N N 0 -1.819 -3.743 1.107
21 OAU O OAU N N N 0 -2.851 -2.865 -1.324
22 CAV C CAV N Y N 0 5.146 -1.02 -0.574
23 CAW C CAW N Y N 0 3.185 -0.031 0.389
24 CAX C CAX N Y N 0 -2.508 0.28 0.469
25 CAY C CAY N Y N 0 -2.052 -2.421 0.887
26 CAZ C CAZ N Y N 0 -2.564 -1.982 -0.329
27 NBA N NBA N N N 0 1.083 1.467 -0.568
28 NBB N NBB N N N 0 -1.404 2.636 -0.427
29 SBC S SBC N N N 0 1.436 0.181 0.414
30 SBD S SBD N N N 0 -2.796 1.998 0.205
31 HNAA H HNAA N N N 0 6.701 -1.967 -1.539
32 HNAB H HNAB N N N 0 5.185 -2.318 -2.174
33 HAF H HAF N N N 0 5.959 0.978 2.025
34 HAG H HAG N N N 0 7.007 -0.483 0.345
35 HAH H HAH N N N 0 3.515 1.272 2.051
36 HAI H HAI N N N 0 -1.788 0.555 2.463
37 HAJ H HAJ N N N 0 -1.378 -1.843 2.835
38 HAK H HAK N N N 0 3.15 -1.368 -1.277
39 HAL H HAL N N N 0 -3.187 -0.285 -1.477
40 HAM H HAM N N N 0 -0.801 1.162 -3.342
41 HAMA H HAMA N N N 0 -1.127 0.508 -1.726
42 HAN H HAN N N N 0 -3.523 -4.718 0.449
43 HANA H HANA N N N 0 -2.011 -5.654 0.329
44 HAO H HAO N N N 0 -1.199 -4.108 -1.445
45 HAOA H HAOA N N N 0 -2.752 -4.849 -1.913
46 HAP H HAP N N N 0 1.195 0.267 -2.301
47 HAPA H HAPA N N N 0 1.322 2.015 -2.592
48 HAQ H HAQ N N N 0 -0.559 3.466 -2.13
49 HAQA H HAQA N N N 0 -2.2 2.797 -2.336
50 HAR H HAR N N N 0 1.326 3.504 -0.797
51 HARA H HARA N N N 0 1.749 2.863 0.799
52 HAS H HAS N N N 0 -0.516 2.742 1.493
53 HASA H HASA N N N 0 -0.459 4.256 0.558



3SZ : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAA CAV N C sing 1.4 N N
2 OAB SBC O S doub 1.42 N N
3 OAC SBC O S doub 1.42 N N
4 OAD SBD O S doub 1.42 N N
5 OAE SBD O S doub 1.42 N N
6 CAF CAG C C doub 1.38 N Y
7 CAF CAH C C sing 1.38 N Y
8 CAG CAV C C sing 1.39 N Y
9 CAH CAW C C doub 1.38 N Y
10 CAI CAJ C C doub 1.38 N Y
11 CAI CAX C C sing 1.38 N Y
12 CAJ CAY C C sing 1.39 N Y
13 CAK CAV C C doub 1.39 N Y
14 CAK CAW C C sing 1.38 N Y
15 CAL CAX C C doub 1.38 N Y
16 CAL CAZ C C sing 1.39 N Y
17 CAM CAP C C sing 1.47 N N
18 CAM CAQ C C sing 1.54 N N
19 CAN CAO C C sing 1.53 N N
20 CAN OAT C O sing 1.43 N N
21 CAO OAU C O sing 1.43 N N
22 CAP NBA C N sing 1.48 N N
23 CAQ NBB C N sing 1.43 N N
24 CAR CAS C C sing 1.55 N N
25 CAR NBA C N sing 1.44 N N
26 CAS NBB C N sing 1.49 N N
27 OAT CAY O C sing 1.36 N N
28 OAU CAZ O C sing 1.36 N N
29 CAW SBC C S sing 1.76 N N
30 CAX SBD C S sing 1.76 N N
31 CAY CAZ C C doub 1.39 N Y
32 NBA SBC N S sing 1.66 N N
33 NBB SBD N S sing 1.66 N N
34 NAA HNAA N H sing 0.97 N N
35 NAA HNAB N H sing 0.97 N N
36 CAF HAF C H sing 1.08 N N
37 CAG HAG C H sing 1.08 N N
38 CAH HAH C H sing 1.08 N N
39 CAI HAI C H sing 1.08 N N
40 CAJ HAJ C H sing 1.08 N N
41 CAK HAK C H sing 1.08 N N
42 CAL HAL C H sing 1.08 N N
43 CAM HAM C H sing 1.09 N N
44 CAM HAMA C H sing 1.09 N N
45 CAN HAN C H sing 1.09 N N
46 CAN HANA C H sing 1.09 N N
47 CAO HAO C H sing 1.09 N N
48 CAO HAOA C H sing 1.09 N N
49 CAP HAP C H sing 1.09 N N
50 CAP HAPA C H sing 1.09 N N
51 CAQ HAQ C H sing 1.09 N N
52 CAQ HAQA C H sing 1.09 N N
53 CAR HAR C H sing 1.09 N N
54 CAR HARA C H sing 1.09 N N
55 CAS HAS C H sing 1.09 N N
56 CAS HASA C H sing 1.09 N N



3SZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3SZ 3me3 Open in New Window Bound ligand 2 1