Chemical Components in the PDB

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BQK : Summary

Code

BQK

One-letter code

X

Molecule name

(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Formula

C16 H18 N4 O4 S

Formal charge

0

Molecular weight

362.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cc(O)cc(O)c3
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cc(c3)O)O
Canonical SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cc(O)cc(O)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cc(c3)O)O

IUPAC InChI

InChI=1S/C16H18N4O4S/c1-8(21)13-14(9-4-10(22)6-11(23)5-9)25-16(19-13)20-15(24)12-7-17-2-3-18-12/h4-6,12,17-18,22-23H,2-3,7H2,1H3,(H,19,20,24)/t12-/m1/s1

IUPAC InChI key

XEVZKKXMSLWLTA-GFCCVEGCSA-N
BQK

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned



BQK : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 5.442 0.93 0.495
2 CA C C1 R N N 0 4.626 -0.291 0.448
3 C C C2 N N N 0 3.181 0.077 0.23
4 O O O1 N N N 0 2.894 1.162 -0.23
5 CB C C3 N N N 0 5.106 -1.178 -0.704
6 CAA C C4 N N N 0 -0.567 3.209 -1.082
7 CAF C C5 N Y N 0 -5.847 -0.53 0.082
8 CAG C C6 N Y N 0 -3.699 -1.39 -0.565
9 CAH C C7 N Y N 0 -3.851 0.601 0.796
10 CAI C C8 N N N 0 7.341 -0.281 -0.462
11 CAJ C C9 N N N 0 6.861 0.605 0.689
12 CAQ C C10 N N N 0 -1.435 2.015 -0.777
13 CAS C C11 N Y N 0 -5.081 -1.476 -0.584
14 CAT C C12 N Y N 0 -5.232 0.506 0.771
15 CAU C C13 N Y N 0 -3.076 -0.349 0.127
16 CAV C C14 N Y N 0 0.877 -0.461 0.347
17 CAW C C15 N Y N 0 -0.854 0.829 -0.262
18 CAX C C16 N Y N 0 -1.604 -0.254 0.152
19 NAL N N2 N Y N 0 0.465 0.665 -0.136
20 NAM N N3 N N N 0 6.526 -1.503 -0.509
21 NAO N N4 N N N 0 2.207 -0.8 0.547
22 OAB O O2 N N N 0 -2.632 2.069 -0.972
23 OAD O O3 N N N 0 -5.688 -2.489 -1.257
24 OAE O O4 N N N 0 -5.987 1.431 1.421
25 SAP S S1 N Y N 0 -0.494 -1.499 0.719
26 H1 H H1 N N N 0 5.309 1.486 -0.337
27 H3 H H3 N N N 0 4.726 -0.832 1.389
28 H4 H H4 N N N 0 4.522 -2.098 -0.722
29 H5 H H5 N N N 0 4.981 -0.648 -1.648
30 H6 H H6 N N N 0 0.178 2.935 -1.829
31 H7 H H7 N N N 0 -1.186 4.019 -1.466
32 H8 H H8 N N N 0 -0.065 3.535 -0.171
33 H9 H H9 N N N 0 -6.924 -0.598 0.06
34 H10 H H10 N N N 0 -3.104 -2.128 -1.083
35 H11 H H11 N N N 0 -3.374 1.408 1.332
36 H12 H H12 N N N 0 7.241 0.259 -1.404
37 H13 H H13 N N N 0 8.387 -0.548 -0.305
38 H14 H H14 N N N 0 7.446 1.525 0.708
39 H15 H H15 N N N 0 6.987 0.075 1.633
40 H16 H H16 N N N 0 6.659 -2.059 0.322
41 H18 H H18 N N N 0 2.437 -1.667 0.915
42 H19 H H19 N N N 0 -5.885 -2.285 -2.181
43 H20 H H20 N N N 0 -6.186 1.201 2.339



BQK : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAS O C sing 1.36 N N
2 CAF CAS C C doub 1.39 N Y
3 CAF CAT C C sing 1.39 N Y
4 CAS CAG C C sing 1.38 N Y
5 OAE CAT O C sing 1.36 N N
6 CAT CAH C C doub 1.38 N Y
7 CAG CAU C C doub 1.4 N Y
8 CAH CAU C C sing 1.4 N Y
9 CAU CAX C C sing 1.48 N N
10 CAA CAQ C C sing 1.51 N N
11 CAX CAW C C doub 1.38 N Y
12 CAX SAP C S sing 1.76 N Y
13 CAQ CAW C C sing 1.42 N N
14 CAQ OAB C O doub 1.21 N N
15 CAW NAL C N sing 1.34 N Y
16 SAP CAV S C sing 1.76 N Y
17 NAL CAV N C doub 1.29 N Y
18 CAV NAO C N sing 1.39 N N
19 O C O C doub 1.21 N N
20 NAO C N C sing 1.35 N N
21 C CA C C sing 1.51 N N
22 N CA N C sing 1.47 N N
23 N CAJ N C sing 1.47 N N
24 CA CB C C sing 1.53 N N
25 CAJ CAI C C sing 1.53 N N
26 CB NAM C N sing 1.47 N N
27 CAI NAM C N sing 1.47 N N
28 N H1 N H sing 1.01 N N
29 CA H3 C H sing 1.09 N N
30 CB H4 C H sing 1.09 N N
31 CB H5 C H sing 1.09 N N
32 CAA H6 C H sing 1.09 N N
33 CAA H7 C H sing 1.09 N N
34 CAA H8 C H sing 1.09 N N
35 CAF H9 C H sing 1.08 N N
36 CAG H10 C H sing 1.08 N N
37 CAH H11 C H sing 1.08 N N
38 CAI H12 C H sing 1.09 N N
39 CAI H13 C H sing 1.09 N N
40 CAJ H14 C H sing 1.09 N N
41 CAJ H15 C H sing 1.09 N N
42 NAM H16 N H sing 1.01 N N
43 NAO H18 N H sing 0.97 N N
44 OAD H19 O H sing 0.97 N N
45 OAE H20 O H sing 0.97 N N



BQK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BQK 6eps Open in New Window Bound ligand 1 1