Chemical Components in the PDB

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KSZ : Summary

Code

KSZ

One-letter code

X

Molecule name

~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate

Formula

C28 H33 Cl N6 O4

Formal charge

0

Molecular weight

553.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[CH](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC
Canonical SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC

IUPAC InChI

InChI=1S/C28H33ClN6O4/c1-17-33-34-26-22(16-24(36)30-13-6-14-31-27(37)39-28(2,3)4)32-25(18-7-9-19(29)10-8-18)21-15-20(38-5)11-12-23(21)35(17)26/h7-12,15,22H,6,13-14,16H2,1-5H3,(H,30,36)(H,31,37)/t22-/m0/s1

IUPAC InChI key

VWFMCFRXMUQNOU-QFIPXVFZSA-N
KSZ

wwPDB Information

Atom count

72 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-20

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned



KSZ : Atoms of Molecule

Total Number of Atoms: 72
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 5.049 -0.236 -0.729
2 C14 C C2 N Y N 0 -2.61 2.592 -1.481
3 C5 C C3 N N N 0 7.375 -0.036 -0.03
4 C6 C C4 N N N 0 9.675 0.275 0.525
5 C11 C C5 S N N 0 -2.117 -1.584 -2.01
6 C7 C C6 N N N 0 10.144 -0.063 -0.892
7 C8 C C7 N N N 0 10.708 -0.224 1.537
8 C9 C C8 N N N 0 9.518 1.791 0.662
9 C10 C C9 N N N 0 -0.954 -1.961 -1.09
10 C12 C C10 N N N 0 -2.855 0.258 -0.642
11 C13 C C11 N Y N 0 -3.174 1.702 -0.567
12 N1 N N1 N N N 0 1.434 -1.373 -0.83
13 N2 N N2 N N N 0 6.163 -0.598 0.151
14 C3 C C12 N N N 0 3.797 -1.01 -0.311
15 N3 N N3 N N N 0 -2.487 -0.18 -1.796
16 O1 O O1 N N N 0 0.233 -0.43 -2.439
17 C1 C C13 N N N 0 0.279 -1.199 -1.503
18 C2 C C14 N N N 0 2.633 -0.632 -1.23
19 O2 O O2 N N N 0 8.398 -0.368 0.779
20 O3 O O3 N N N 0 7.543 0.769 -0.924
21 C15 C C15 N Y N 0 -2.906 3.937 -1.403
22 C16 C C16 N Y N 0 -3.765 4.404 -0.422
23 CL1 CL CL1 N N N 0 -4.133 6.098 -0.329
24 C17 C C17 N Y N 0 -4.332 3.524 0.485
25 C18 C C18 N Y N 0 -4.039 2.178 0.419
26 C19 C C19 N Y N 0 -2.996 -0.498 0.607
27 C20 C C20 N Y N 0 -2.542 0.097 1.793
28 C21 C C21 N Y N 0 -2.676 -0.556 3.002
29 O4 O O4 N N N 0 -2.229 0.031 4.144
30 C22 C C22 N N N 0 -2.4 -0.701 5.359
31 C23 C C23 N Y N 0 -3.267 -1.812 3.054
32 C24 C C24 N Y N 0 -3.708 -2.413 1.893
33 C25 C C25 N Y N 0 -3.564 -1.773 0.667
34 N4 N N4 N Y N 0 -3.957 -2.457 -0.486
35 C26 C C26 N Y N 0 -3.322 -2.43 -1.684
36 N5 N N5 N Y N 0 -3.949 -3.252 -2.476
37 N6 N N6 N Y N 0 -4.959 -3.76 -1.86
38 C27 C C27 N Y N 0 -5.016 -3.294 -0.638
39 C28 C C28 N N N 0 -6.057 -3.623 0.4
40 H1 H H1 N N N 0 4.858 0.834 -0.652
41 H2 H H2 N N N 0 5.304 -0.487 -1.759
42 H3 H H3 N N N 0 -1.939 2.23 -2.246
43 H4 H H4 N N N 0 -1.83 -1.735 -3.05
44 H5 H H5 N N N 0 11.102 0.42 -1.082
45 H6 H H6 N N N 0 10.256 -1.143 -0.989
46 H7 H H7 N N N 0 9.408 0.293 -1.613
47 H8 H H8 N N N 0 10.374 0.017 2.546
48 H9 H H9 N N N 0 10.82 -1.304 1.44
49 H10 H H10 N N N 0 11.666 0.259 1.347
50 H11 H H11 N N N 0 9.183 2.032 1.671
51 H12 H H12 N N N 0 10.476 2.274 0.471
52 H13 H H13 N N N 0 8.782 2.147 -0.059
53 H14 H H14 N N N 0 -1.209 -1.711 -0.061
54 H15 H H15 N N N 0 -0.763 -3.031 -1.167
55 H17 H H17 N N N 0 1.472 -1.988 -0.081
56 H18 H H18 N N N 0 6.028 -1.241 0.865
57 H19 H H19 N N N 0 3.988 -2.08 -0.388
58 H20 H H20 N N N 0 3.542 -0.759 0.719
59 H23 H H23 N N N 0 2.888 -0.883 -2.26
60 H24 H H24 N N N 0 2.442 0.438 -1.153
61 H25 H H25 N N N 0 -2.467 4.628 -2.107
62 H26 H H26 N N N 0 -5.002 3.893 1.248
63 H27 H H27 N N N 0 -4.482 1.492 1.127
64 H28 H H28 N N N 0 -2.083 1.075 1.76
65 H29 H H29 N N N 0 -1.868 -1.649 5.29
66 H33 H H33 N N N 0 -4.168 -3.389 1.937
67 H30 H H30 N N N 0 -2.002 -0.12 6.192
68 H31 H H31 N N N 0 -3.461 -0.89 5.523
69 H32 H H32 N N N 0 -3.382 -2.317 4.002
70 H34 H H34 N N N 0 -6.926 -2.981 0.259
71 H35 H H35 N N N 0 -6.356 -4.666 0.297
72 H36 H H36 N N N 0 -5.642 -3.461 1.395



KSZ : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C6 C C sing 1.53 N N
2 C7 C6 C C sing 1.53 N N
3 C6 C9 C C sing 1.53 N N
4 C6 O2 C O sing 1.45 N N
5 O2 C5 O C sing 1.35 N N
6 C5 N2 C N sing 1.35 N N
7 C5 O3 C O doub 1.21 N N
8 N2 C4 N C sing 1.47 N N
9 C4 C3 C C sing 1.53 N N
10 CL1 C16 CL C sing 1.74 N N
11 C3 C2 C C sing 1.53 N N
12 C17 C16 C C doub 1.39 N Y
13 C17 C18 C C sing 1.38 N Y
14 C16 C15 C C sing 1.39 N Y
15 C2 N1 C N sing 1.47 N N
16 C18 C13 C C doub 1.4 N Y
17 N1 C1 N C sing 1.35 N N
18 C15 C14 C C doub 1.38 N Y
19 C13 C14 C C sing 1.39 N Y
20 C13 C12 C C sing 1.48 N N
21 C1 O1 C O doub 1.21 N N
22 C1 C10 C C sing 1.51 N N
23 N3 C12 N C doub 1.29 N N
24 N3 C11 N C sing 1.47 N N
25 C10 C11 C C sing 1.53 N N
26 C12 C19 C C sing 1.47 N N
27 C11 C26 C C sing 1.51 N N
28 C19 C20 C C doub 1.4 N Y
29 C19 C25 C C sing 1.4 N Y
30 C20 C21 C C sing 1.38 N Y
31 C26 N5 C N doub 1.3 N Y
32 C26 N4 C N sing 1.36 N Y
33 N5 N6 N N sing 1.29 N Y
34 N4 C25 N C sing 1.4 N N
35 N4 C27 N C sing 1.36 N Y
36 C25 C24 C C doub 1.39 N Y
37 N6 C27 N C doub 1.31 N Y
38 C21 O4 C O sing 1.36 N N
39 C21 C23 C C doub 1.39 N Y
40 O4 C22 O C sing 1.43 N N
41 C27 C28 C C sing 1.51 N N
42 C24 C23 C C sing 1.38 N Y
43 C4 H1 C H sing 1.09 N N
44 C4 H2 C H sing 1.09 N N
45 C14 H3 C H sing 1.08 N N
46 C11 H4 C H sing 1.09 N N
47 C7 H5 C H sing 1.09 N N
48 C7 H6 C H sing 1.09 N N
49 C7 H7 C H sing 1.09 N N
50 C8 H8 C H sing 1.09 N N
51 C8 H9 C H sing 1.09 N N
52 C8 H10 C H sing 1.09 N N
53 C9 H11 C H sing 1.09 N N
54 C9 H12 C H sing 1.09 N N
55 C9 H13 C H sing 1.09 N N
56 C10 H14 C H sing 1.09 N N
57 C10 H15 C H sing 1.09 N N
58 N1 H17 N H sing 0.97 N N
59 N2 H18 N H sing 0.97 N N
60 C3 H19 C H sing 1.09 N N
61 C3 H20 C H sing 1.09 N N
62 C2 H23 C H sing 1.09 N N
63 C2 H24 C H sing 1.09 N N
64 C15 H25 C H sing 1.08 N N
65 C17 H26 C H sing 1.08 N N
66 C18 H27 C H sing 1.08 N N
67 C20 H28 C H sing 1.08 N N
68 C22 H29 C H sing 1.09 N N
69 C22 H30 C H sing 1.09 N N
70 C22 H31 C H sing 1.09 N N
71 C23 H32 C H sing 1.08 N N
72 C24 H33 C H sing 1.08 N N
73 C28 H34 C H sing 1.09 N N
74 C28 H35 C H sing 1.09 N N
75 C28 H36 C H sing 1.09 N N



KSZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KSZ 6s25 Open in New Window Bound ligand 1 1