Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BQC : Summary

Code

BQC

One-letter code

X

Molecule name

5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
OpenEye OEToolkits 2.0.6 6-[[2,2-bis(oxidanylidene)-1,3-dihydro-2,1-benzothiazol-5-yl]carbonyl]-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

Formula

C21 H18 N4 O4 S

Formal charge

0

Molecular weight

422.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O
SMILES CACTVS 3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5
Canonical SMILES CACTVS 3.385 O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5

IUPAC InChI

InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)

IUPAC InChI key

XRENRYGQQDHQAY-UHFFFAOYSA-N
BQC

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-28

Last modified at

2019-05-30

Status

Released

Obsoleted

Not Assigned



BQC : 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 S1 S S1 N N N 0 -5.933 1.676 -0.569
2 O1 O O1 N N N 0 1.429 1.062 2.117
3 O2 O O2 N N N 0 -1.506 -3.543 -0.845
4 O3 O O3 N N N 0 -7.269 1.244 -0.352
5 O4 O O4 N N N 0 -5.625 3.022 -0.906
6 N4 N N1 N N N 0 -5.138 1.387 0.862
7 C15 C C1 N Y N 0 -4.159 0.414 0.652
8 C11 C C2 N Y N 0 -3.301 -0.064 1.667
9 C17 C C3 N N N 0 -5.009 0.493 -1.61
10 C16 C C4 N Y N 0 -4.023 -0.11 -0.62
11 C14 C C5 N Y N 0 -3.07 -1.078 -0.888
12 C13 C C6 N Y N 0 -2.227 -1.544 0.12
13 C12 C C7 N Y N 0 -2.356 -1.019 1.41
14 C9 C C8 N N N 0 -1.213 -2.575 -0.169
15 N1 N N2 N N N 0 0.038 -2.445 0.314
16 C5 C C9 N N N 0 1.096 -3.414 -0.022
17 C4 C C10 N N N 0 2.184 -2.669 -0.794
18 C6 C C11 N N N 0 0.406 -1.329 1.193
19 C2 C C12 N N N 0 1.738 -0.767 0.769
20 C7 C C13 N N N 0 2.153 0.474 1.328
21 N2 N N3 N N N 0 3.338 0.996 0.987
22 C1 C C14 N N N 0 4.123 0.368 0.137
23 N3 N N4 N N N 0 3.751 -0.814 -0.417
24 C3 C C15 N N N 0 2.543 -1.38 -0.105
25 C21 C C16 N Y N 0 5.429 0.961 -0.221
26 C20 C C17 N Y N 0 5.825 2.176 0.34
27 C19 C C18 N Y N 0 7.045 2.723 0.001
28 C22 C C19 N Y N 0 6.274 0.305 -1.117
29 C23 C C20 N Y N 0 7.492 0.863 -1.447
30 C18 C C21 N Y N 0 7.876 2.07 -0.892
31 H1 H H1 N N N 0 -5.325 1.825 1.708
32 H2 H H2 N N N 0 -3.392 0.334 2.667
33 H3 H H3 N N N 0 -5.673 -0.272 -2.011
34 H4 H H4 N N N 0 -4.483 1.011 -2.413
35 H5 H H5 N N N 0 -2.978 -1.476 -1.888
36 H6 H H6 N N N 0 -1.711 -1.368 2.202
37 H7 H H7 N N N 0 1.514 -3.836 0.892
38 H8 H H8 N N N 0 0.683 -4.211 -0.64
39 H9 H H9 N N N 0 3.072 -3.299 -0.86
40 H10 H H10 N N N 0 1.825 -2.45 -1.799
41 H11 H H11 N N N 0 -0.354 -0.55 1.127
42 H12 H H12 N N N 0 0.474 -1.683 2.221
43 H13 H H13 N N N 0 4.348 -1.26 -1.038
44 H14 H H14 N N N 0 5.177 2.687 1.036
45 H15 H H15 N N N 0 7.352 3.664 0.434
46 H16 H H16 N N N 0 5.976 -0.638 -1.552
47 H17 H H17 N N N 0 8.147 0.356 -2.14
48 H18 H H18 N N N 0 8.83 2.503 -1.153



BQC : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C23 C C doub 1.38 N Y
2 C18 C19 C C sing 1.38 N Y
3 C23 C22 C C sing 1.38 N Y
4 C19 C20 C C doub 1.38 N Y
5 C22 C21 C C doub 1.4 N Y
6 C20 C21 C C sing 1.4 N Y
7 C21 C1 C C sing 1.48 N N
8 C1 N2 C N doub 1.32 N N
9 C1 N3 C N sing 1.36 N N
10 N2 C7 N C sing 1.34 N N
11 N3 C3 N C sing 1.37 N N
12 C7 O1 C O doub 1.22 N N
13 C7 C2 C C sing 1.42 N N
14 C3 C2 C C doub 1.34 N N
15 C3 C4 C C sing 1.51 N N
16 C2 C6 C C sing 1.51 N N
17 C4 C5 C C sing 1.53 N N
18 C6 N1 C N sing 1.47 N N
19 C5 N1 C N sing 1.47 N N
20 N1 C9 N C sing 1.35 N N
21 C17 C16 C C sing 1.52 N N
22 C17 S1 C S sing 1.83 N N
23 C14 C16 C C doub 1.38 N Y
24 C14 C13 C C sing 1.39 N Y
25 C9 O2 C O doub 1.22 N N
26 C9 C13 C C sing 1.47 N N
27 C16 C15 C C sing 1.38 N Y
28 C13 C12 C C doub 1.4 N Y
29 O4 S1 O S doub 1.42 N N
30 S1 O3 S O doub 1.42 N N
31 S1 N4 S N sing 1.66 N N
32 C15 N4 C N sing 1.4 N N
33 C15 C11 C C doub 1.41 N Y
34 C12 C11 C C sing 1.37 N Y
35 N4 H1 N H sing 0.97 N N
36 C11 H2 C H sing 1.08 N N
37 C17 H3 C H sing 1.09 N N
38 C17 H4 C H sing 1.09 N N
39 C14 H5 C H sing 1.08 N N
40 C12 H6 C H sing 1.08 N N
41 C5 H7 C H sing 1.09 N N
42 C5 H8 C H sing 1.09 N N
43 C4 H9 C H sing 1.09 N N
44 C4 H10 C H sing 1.09 N N
45 C6 H11 C H sing 1.09 N N
46 C6 H12 C H sing 1.09 N N
47 N3 H13 N H sing 0.97 N N
48 C20 H14 C H sing 1.08 N N
49 C19 H15 C H sing 1.08 N N
50 C22 H16 C H sing 1.08 N N
51 C23 H17 C H sing 1.08 N N
52 C18 H18 C H sing 1.08 N N



BQC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BQC 6jid Open in New Window Bound ligand 2 1