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KSZ : Summary
Code ![](/pdbe/static/images/help.png)
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KSZ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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~{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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C28 H33 Cl N6 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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553.052 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc2n3c(C)nnc3[CH](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | VWFMCFRXMUQNOU-QFIPXVFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (39 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-06-20
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Last modified at ![](/pdbe/static/images/help.png)
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2019-07-26
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724128862565) |
Bound ligand
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1 |
1 |
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