Chemical Components in the PDB

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1KU : Summary

Code

1KU

One-letter code

X

Molecule name

(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
OpenEye OEToolkits 1.7.6 (1R,6S,10R)-10-(1,3-benzothiazol-6-ylsulfonyl)-4-[2-(3,4-dimethoxyphenoxy)ethyl]-4,10-diazabicyclo[4.3.1]decan-5-one

Formula

C25 H29 N3 O6 S2

Formal charge

0

Molecular weight

531.644 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c4ccc5ncsc5c4
SMILES CACTVS 3.370 COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)scn5
Canonical SMILES CACTVS 3.370 COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)scn5

IUPAC InChI

InChI=1S/C25H29N3O6S2/c1-32-22-9-6-18(14-23(22)33-2)34-13-12-27-11-10-17-4-3-5-21(25(27)29)28(17)36(30,31)19-7-8-20-24(15-19)35-16-26-20/h6-9,14-17,21H,3-5,10-13H2,1-2H3/t17-,21+/m1/s1

IUPAC InChI key

TYHBYWWSKXMBHC-UTKZUKDTSA-N
1KU

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned



1KU : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -0.665 1.517 -1.578
2 N N N N N N 0 -1.738 2.132 0.516
3 O O O N N N 0 -0.63 1.712 -2.775
4 CA C CA S N N 0 -1.076 2.655 -0.688
5 CB C CB N N N 0 0.169 3.441 -0.273
6 CAA C CAA N N N 0 5.154 -1.903 3.056
7 OAB O OAB N N N 0 6.064 -1.431 2.06
8 CAC C CAC N Y N 0 5.533 -1.055 0.866
9 CAD C CAD N Y N 0 4.166 -1.139 0.658
10 CAE C CAE N Y N 0 6.361 -0.58 -0.146
11 OAF O OAF N N N 0 7.703 -0.491 0.058
12 CAG C CAG N N N 0 8.493 0.005 -1.025
13 CAH C CAH N Y N 0 5.818 -0.197 -1.361
14 CAI C CAI N Y N 0 4.454 -0.287 -1.569
15 CAJ C CAJ N Y N 0 3.626 -0.755 -0.56
16 OAK O OAK N N N 0 2.285 -0.843 -0.767
17 CAL C CAL N N N 0 1.798 -0.436 -2.048
18 CAM C CAM N N N 0 0.278 -0.605 -2.092
19 NAN N NAN N N N 0 -0.343 0.311 -1.133
20 CAQ C CAQ N N N 0 -0.547 -0.192 0.218
21 CAR C CAR N N N 0 0.122 0.717 1.254
22 CAS C CAS R N N 0 -0.879 1.803 1.664
23 CAT C CAT N N N 0 -0.162 3.044 2.174
24 CAU C CAU N N N 0 -0.049 4.092 1.089
25 SAY S SAY N N N 0 -3.381 1.927 0.571
26 OAZ O OAZ N N N 0 -3.743 1.959 1.945
27 OBA O OBA N N N 0 -3.928 2.811 -0.398
28 CBB C CBB N Y N 0 -3.723 0.294 0.004
29 CBC C CBC N Y N 0 -3.768 -0.749 0.9
30 CBD C CBD N Y N 0 -4.038 -2.04 0.452
31 SBE S SBE N Y N 0 -4.169 -3.575 1.306
32 CBF C CBF N Y N 0 -4.502 -4.389 -0.157
33 NBG N NBG N Y N 0 -4.509 -3.583 -1.151
34 CBH C CBH N Y N 0 -4.265 -2.282 -0.908
35 CBI C CBI N Y N 0 -4.212 -1.193 -1.802
36 CBJ C CBJ N Y N 0 -3.952 0.063 -1.345
37 HA H HA N N N 0 -1.762 3.309 -1.227
38 HB H HB N N N 0 1.022 2.765 -0.218
39 HBA H HBA N N N 0 0.37 4.216 -1.013
40 HAA H HAA N N N 0 5.707 -2.169 3.957
41 HAAA H HAAA N N N 0 4.433 -1.12 3.289
42 HAAB H HAAB N N N 0 4.628 -2.781 2.68
43 HAD H HAD N N N 0 3.521 -1.504 1.444
44 HAG H HAG N N N 0 9.542 0.024 -0.731
45 HAGA H HAGA N N N 0 8.37 -0.644 -1.891
46 HAL H HAL N N N 0 2.053 0.61 -2.217
47 HAGB H HAGB N N N 0 8.168 1.014 -1.278
48 HAH H HAH N N N 0 6.46 0.172 -2.147
49 HAI H HAI N N N 0 4.032 0.012 -2.518
50 HALA H HALA N N N 0 2.255 -1.052 -2.822
51 HAM H HAM N N N 0 -0.083 -0.38 -3.096
52 HAMA H HAMA N N N 0 0.019 -1.632 -1.835
53 HAQ H HAQ N N N 0 -1.617 -0.241 0.423
54 HAQA H HAQA N N N 0 -0.123 -1.193 0.294
55 HAR H HAR N N N 0 0.406 0.131 2.128
56 HARA H HARA N N N 0 1.008 1.18 0.819
57 HAS H HAS N N N 0 -1.502 1.414 2.47
58 HAT H HAT N N N 0 -0.719 3.459 3.015
59 HATA H HATA N N N 0 0.838 2.767 2.509
60 HAU H HAU N N N 0 0.797 4.742 1.314
61 HAUA H HAUA N N N 0 -0.961 4.688 1.059
62 HBC H HBC N N N 0 -3.593 -0.568 1.951
63 HBF H HBF N N N 0 -4.684 -5.45 -0.233
64 HBI H HBI N N N 0 -4.384 -1.356 -2.856
65 HBJ H HBJ N N N 0 -3.919 0.888 -2.041



1KU : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA C C C sing 1.5 N N
2 O C O C doub 1.21 N N
3 C NAN C N sing 1.33 N N
4 CA N C N sing 1.47 N N
5 CAS N C N sing 1.47 N N
6 N SAY N S sing 1.66 N N
7 CB CA C C sing 1.53 N N
8 CA HA C H sing 1.09 N N
9 CAU CB C C sing 1.53 N N
10 CB HB C H sing 1.09 N N
11 CB HBA C H sing 1.09 N N
12 OAB CAA O C sing 1.43 N N
13 CAA HAA C H sing 1.09 N N
14 CAA HAAA C H sing 1.09 N N
15 CAA HAAB C H sing 1.09 N N
16 CAC OAB C O sing 1.36 N N
17 CAE CAC C C doub 1.39 N Y
18 CAC CAD C C sing 1.39 N Y
19 CAJ CAD C C doub 1.39 N Y
20 CAD HAD C H sing 1.08 N N
21 OAF CAE O C sing 1.36 N N
22 CAH CAE C C sing 1.38 N Y
23 OAF CAG O C sing 1.43 N N
24 CAG HAG C H sing 1.09 N N
25 CAG HAGA C H sing 1.09 N N
26 CAG HAGB C H sing 1.09 N N
27 CAH CAI C C doub 1.38 N Y
28 CAH HAH C H sing 1.08 N N
29 CAI CAJ C C sing 1.39 N Y
30 CAI HAI C H sing 1.08 N N
31 CAJ OAK C O sing 1.36 N N
32 OAK CAL O C sing 1.43 N N
33 CAM CAL C C sing 1.53 N N
34 CAL HAL C H sing 1.09 N N
35 CAL HALA C H sing 1.09 N N
36 NAN CAM N C sing 1.46 N N
37 CAM HAM C H sing 1.09 N N
38 CAM HAMA C H sing 1.09 N N
39 NAN CAQ N C sing 1.46 N N
40 CAR CAQ C C sing 1.53 N N
41 CAQ HAQ C H sing 1.09 N N
42 CAQ HAQA C H sing 1.09 N N
43 CAS CAR C C sing 1.53 N N
44 CAR HAR C H sing 1.09 N N
45 CAR HARA C H sing 1.09 N N
46 CAT CAS C C sing 1.52 N N
47 CAS HAS C H sing 1.09 N N
48 CAU CAT C C sing 1.51 N N
49 CAT HAT C H sing 1.09 N N
50 CAT HATA C H sing 1.09 N N
51 CAU HAU C H sing 1.09 N N
52 CAU HAUA C H sing 1.09 N N
53 OBA SAY O S doub 1.42 N N
54 OAZ SAY O S doub 1.42 N N
55 SAY CBB S C sing 1.76 N N
56 CBB CBC C C doub 1.38 N Y
57 CBB CBJ C C sing 1.39 N Y
58 CBC CBD C C sing 1.39 N Y
59 CBC HBC C H sing 1.08 N N
60 CBD SBE C S sing 1.76 N Y
61 CBD CBH C C doub 1.4 N Y
62 SBE CBF S C sing 1.71 N Y
63 NBG CBF N C doub 1.28 N Y
64 CBF HBF C H sing 1.08 N N
65 CBH NBG C N sing 1.35 N Y
66 CBI CBH C C sing 1.41 N Y
67 CBJ CBI C C doub 1.36 N Y
68 CBI HBI C H sing 1.08 N N
69 CBJ HBJ C H sing 1.08 N N



1KU : Used in PDB Entries

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