Chemical Components in the PDB

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73L : Summary

Code

73L

One-letter code

X

Molecule name

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione

Formula

C23 H28 N6 O4 S2

Formal charge

0

Molecular weight

516.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
SMILES OpenEye OEToolkits 2.0.5 Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O
Canonical SMILES CACTVS 3.385 Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O

IUPAC InChI

InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3

IUPAC InChI key

IXVFSHGQJPQPKQ-UHFFFAOYSA-N
73L

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-19

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned



73L : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -3.16 3.189 -0.384
2 C2 C C2 N Y N 0 -1.898 2.835 -0.642
3 C3 C C3 N Y N 0 -2.264 4.098 1.439
4 C7 C C4 N Y N 0 1.064 1.286 -0.711
5 C8 C C5 N Y N 0 2.273 0.909 -0.16
6 C9 C C6 N Y N 0 2.506 -0.411 0.197
7 C10 C C7 N Y N 0 1.531 -1.368 0.007
8 C11 C C8 N Y N 0 0.307 -1.0 -0.547
9 C12 C C9 N N N 0 -0.768 -1.982 -0.772
10 C13 C C10 N N N 0 -2.103 -0.261 -1.644
11 C14 C C11 N N N 0 -3.012 -2.506 -1.549
12 C15 C C12 N Y N 0 -3.895 -2.572 -0.329
13 C16 C C13 N Y N 0 -5.019 -1.778 -0.083
14 C19 C C14 N N N 0 6.234 0.119 -0.31
15 C20 C C15 N N N 0 7.353 0.354 0.707
16 C21 C C16 N N N 0 7.221 1.271 -0.511
17 C22 C C17 N N N 0 6.363 -1.092 -1.236
18 O3 O O1 N N N 0 5.56 -1.31 1.577
19 O2 O O2 N N N 0 3.999 -2.36 0.172
20 S1 S S1 N N N 0 4.099 -0.88 0.917
21 N5 N N1 N N N 0 4.865 0.463 0.097
22 C6 C C18 N Y N 0 0.072 0.338 -0.909
23 O O O3 N N N 0 -0.617 -3.152 -0.477
24 N2 N N2 N N N 0 -1.927 -1.55 -1.315
25 C17 C C19 N Y N 0 -3.744 -3.415 0.718
26 O1 O O4 N N N 0 -3.166 0.076 -2.13
27 N4 N N3 N Y N 0 -4.734 -3.159 1.599
28 C18 C C20 N N N 0 -4.948 -3.842 2.877
29 N3 N N4 N Y N 0 -5.522 -2.127 1.073
30 N1 N N5 N N N 0 -1.155 0.674 -1.46
31 C5 C C21 N N N 0 -1.421 2.063 -1.845
32 S S S2 N Y N 0 -0.888 3.431 0.673
33 C4 C C22 N N N 0 -2.245 4.851 2.744
34 H9 H H2 N N N 0 3.045 1.648 -0.006
35 N N N6 N Y N 0 -3.321 3.864 0.737
36 C C C23 N N N 0 -4.306 2.851 -1.303
37 H8 H H1 N N N 0 0.891 2.317 -0.983
38 H10 H H3 N N N 0 1.715 -2.395 0.286
39 H11 H H4 N N N 0 -2.591 -3.492 -1.747
40 H12 H H5 N N N 0 -3.602 -2.183 -2.407
41 H13 H H6 N N N 0 -5.406 -1.008 -0.735
42 H20 H H7 N N N 0 7.073 0.762 1.678
43 H19 H H8 N N N 0 8.181 -0.355 0.716
44 H21 H H9 N N N 0 7.963 1.166 -1.303
45 H22 H H10 N N N 0 6.855 2.283 -0.341
46 H25 H H11 N N N 0 6.545 -1.986 -0.641
47 H24 H H12 N N N 0 5.441 -1.214 -1.804
48 H23 H H13 N N N 0 7.195 -0.936 -1.923
49 H26 H H14 N N N 0 5.902 -0.676 2.221
50 H27 H H15 N N N 0 3.198 -2.482 -0.356
51 H18 H H16 N N N 0 4.856 1.291 0.673
52 H14 H H17 N N N 0 -2.97 -4.16 0.829
53 H17 H H18 N N N 0 -4.404 -3.32 3.664
54 H7 H H22 N N N 0 -0.507 2.515 -2.228
55 H16 H H19 N N N 0 -6.013 -3.846 3.112
56 H15 H H20 N N N 0 -4.588 -4.868 2.805
57 H6 H H21 N N N 0 -2.19 2.085 -2.618
58 H3 H H23 N N N 0 -2.098 5.913 2.549
59 H5 H H24 N N N 0 -3.193 4.704 3.262
60 H4 H H25 N N N 0 -1.431 4.479 3.366
61 H1 H H26 N N N 0 -4.671 1.849 -1.075
62 H H H28 N N N 0 -3.964 2.886 -2.338
63 H2 H H27 N N N 0 -5.11 3.572 -1.162



73L : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.34 N Y
2 C1 N C N sing 1.32 N Y
3 C1 C C C sing 1.51 N N
4 C2 C5 C C sing 1.51 N N
5 C2 S C S sing 1.76 N Y
6 C3 S C S sing 1.71 N Y
7 C3 C4 C C sing 1.51 N N
8 C3 N C N doub 1.29 N Y
9 C7 C8 C C doub 1.38 N Y
10 C7 C6 C C sing 1.39 N Y
11 C8 C9 C C sing 1.39 N Y
12 C9 C10 C C doub 1.38 N Y
13 C9 S1 C S sing 1.81 N N
14 C10 C11 C C sing 1.39 N Y
15 C11 C12 C C sing 1.47 N N
16 C11 C6 C C doub 1.41 N Y
17 C12 O C O doub 1.22 N N
18 C12 N2 C N sing 1.35 N N
19 C13 N2 C N sing 1.34 N N
20 C13 O1 C O doub 1.22 N N
21 C13 N1 C N sing 1.34 N N
22 C14 C15 C C sing 1.51 N N
23 C14 N2 C N sing 1.46 N N
24 C15 C16 C C sing 1.4 N Y
25 C15 C17 C C doub 1.35 N Y
26 C16 N3 C N doub 1.31 N Y
27 C19 C20 C C sing 1.53 N N
28 C19 C21 C C sing 1.53 N N
29 C19 C22 C C sing 1.53 N N
30 C19 N5 C N sing 1.47 N N
31 C20 C21 C C sing 1.53 N N
32 O3 S1 O S sing 1.66 N N
33 S1 O2 S O sing 1.66 N N
34 S1 N5 S N sing 1.75 N N
35 C6 N1 C N sing 1.39 N N
36 C17 N4 C N sing 1.35 N Y
37 N4 C18 N C sing 1.46 N N
38 N4 N3 N N sing 1.4 N Y
39 N1 C5 N C sing 1.47 N N
40 C7 H8 C H sing 1.08 N N
41 C8 H9 C H sing 1.08 N N
42 C10 H10 C H sing 1.08 N N
43 C14 H11 C H sing 1.09 N N
44 C14 H12 C H sing 1.09 N N
45 C16 H13 C H sing 1.08 N N
46 C20 H20 C H sing 1.09 N N
47 C20 H19 C H sing 1.09 N N
48 C21 H21 C H sing 1.09 N N
49 C21 H22 C H sing 1.09 N N
50 C22 H25 C H sing 1.09 N N
51 C22 H24 C H sing 1.09 N N
52 C22 H23 C H sing 1.09 N N
53 O3 H26 O H sing 0.97 N N
54 O2 H27 O H sing 0.97 N N
55 N5 H18 N H sing 1.01 N N
56 C17 H14 C H sing 1.08 N N
57 C18 H17 C H sing 1.09 N N
58 C18 H16 C H sing 1.09 N N
59 C18 H15 C H sing 1.09 N N
60 C5 H6 C H sing 1.09 N N
61 C5 H7 C H sing 1.09 N N
62 C4 H3 C H sing 1.09 N N
63 C4 H5 C H sing 1.09 N N
64 C4 H4 C H sing 1.09 N N
65 C H1 C H sing 1.09 N N
66 C H2 C H sing 1.09 N N
67 C H C H sing 1.09 N N



73L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
73L 6hml Open in New Window Bound ligand 1 1