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355 : Summary
Code ![](/pdbe/static/images/help.png)
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355
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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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trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
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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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C33 H33 N5 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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563.646 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C |
SMILES
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CACTVS |
3.385 |
CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[CH]4CC[CH](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6ccccc6 |
Canonical SMILES
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CACTVS |
3.385 |
CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[C@@H]4CC[C@H](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6ccccc6 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OYXCGADJIIHPMV-SOAUALDESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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75 (42 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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2014-06-18
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Last modified at ![](/pdbe/static/images/help.png)
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2015-05-15
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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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355 : Atoms of Molecule
Total Number of Atoms: 75
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
9.32 |
-0.092 |
0.001 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
8.143 |
0.83 |
0.183 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
8.307 |
2.003 |
0.834 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
7.219 |
2.87 |
1.01 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
5.996 |
2.521 |
0.519 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
5.845 |
1.297 |
-0.157 |
7 |
N1 |
N |
N1 |
N |
N |
N |
0 |
4.651 |
0.955 |
-0.637 |
8 |
C7 |
C |
C7 |
N |
N |
N |
0 |
4.468 |
-0.189 |
-1.279 |
9 |
C8 |
C |
C8 |
N |
N |
N |
0 |
3.104 |
-0.544 |
-1.809 |
10 |
N2 |
N |
N2 |
N |
N |
N |
0 |
2.175 |
-0.721 |
-0.69 |
11 |
C9 |
C |
C9 |
N |
N |
N |
0 |
1.477 |
0.332 |
-0.231 |
12 |
O1 |
O |
O1 |
N |
N |
N |
0 |
1.638 |
1.413 |
-0.764 |
13 |
N3 |
N |
N3 |
N |
N |
N |
0 |
0.61 |
0.241 |
0.789 |
14 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-0.111 |
1.438 |
1.228 |
15 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-1.424 |
1.556 |
0.452 |
16 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-2.118 |
2.869 |
0.819 |
17 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-3.431 |
2.987 |
0.043 |
18 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-4.342 |
1.811 |
0.402 |
19 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-3.649 |
0.498 |
0.035 |
20 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-2.335 |
0.38 |
0.811 |
21 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-5.636 |
1.927 |
-0.363 |
22 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-5.812 |
2.858 |
-1.12 |
23 |
N4 |
N |
N4 |
N |
N |
N |
0 |
-6.597 |
0.996 |
-0.205 |
24 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-7.855 |
1.108 |
-0.948 |
25 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-8.752 |
-0.05 |
-0.595 |
26 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-9.636 |
0.058 |
0.463 |
27 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-10.459 |
-1.004 |
0.787 |
28 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-10.399 |
-2.174 |
0.053 |
29 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-9.516 |
-2.282 |
-1.005 |
30 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-8.696 |
-1.218 |
-1.332 |
31 |
C25 |
C |
C25 |
N |
N |
N |
0 |
0.39 |
-0.933 |
1.42 |
32 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-0.398 |
-1.007 |
2.343 |
33 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
1.128 |
-2.123 |
0.959 |
34 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
2.021 |
-1.976 |
-0.117 |
35 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
2.726 |
-3.076 |
-0.578 |
36 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
2.543 |
-4.307 |
0.019 |
37 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
1.659 |
-4.455 |
1.077 |
38 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
0.956 |
-3.369 |
1.556 |
39 |
C32 |
C |
C32 |
N |
N |
N |
0 |
5.528 |
-1.056 |
-1.462 |
40 |
C33 |
C |
C33 |
N |
N |
N |
0 |
6.786 |
-0.703 |
-0.961 |
41 |
O4 |
O |
O4 |
N |
N |
N |
0 |
7.743 |
-1.447 |
-1.107 |
42 |
N5 |
N |
N5 |
N |
N |
N |
0 |
6.926 |
0.475 |
-0.317 |
43 |
H1 |
H |
H1 |
N |
N |
N |
0 |
10.205 |
0.353 |
0.457 |
44 |
H2 |
H |
H2 |
N |
N |
N |
0 |
9.109 |
-1.049 |
0.477 |
45 |
H3 |
H |
H3 |
N |
N |
N |
0 |
9.499 |
-0.248 |
-1.063 |
46 |
H4 |
H |
H4 |
N |
N |
N |
0 |
9.278 |
2.273 |
1.221 |
47 |
H5 |
H |
H5 |
N |
N |
N |
0 |
7.349 |
3.806 |
1.531 |
48 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.15 |
3.18 |
0.649 |
49 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.745 |
0.257 |
-2.456 |
50 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.166 |
-1.471 |
-2.38 |
51 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.324 |
1.363 |
2.295 |
52 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.502 |
2.32 |
1.041 |
53 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.216 |
1.541 |
-0.618 |
54 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.325 |
2.884 |
1.889 |
55 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.469 |
3.707 |
0.564 |
56 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.925 |
3.922 |
0.305 |
57 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.223 |
2.972 |
-1.027 |
58 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.55 |
1.826 |
1.472 |
59 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.298 |
-0.34 |
0.29 |
60 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.441 |
0.483 |
-1.035 |
61 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-1.841 |
-0.556 |
0.549 |
62 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.543 |
0.395 |
1.881 |
63 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.457 |
0.251 |
0.401 |
64 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-8.349 |
2.044 |
-0.687 |
65 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-7.647 |
1.093 |
-2.018 |
66 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-9.683 |
0.972 |
1.036 |
67 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-11.149 |
-0.92 |
1.613 |
68 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-11.042 |
-3.004 |
0.307 |
69 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-9.469 |
-3.196 |
-1.578 |
70 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-8.009 |
-1.301 |
-2.161 |
71 |
H29 |
H |
H29 |
N |
N |
N |
0 |
3.417 |
-2.971 |
-1.402 |
72 |
H33 |
H |
H33 |
N |
N |
N |
0 |
5.388 |
-1.99 |
-1.985 |
73 |
H30 |
H |
H30 |
N |
N |
N |
0 |
3.093 |
-5.164 |
-0.341 |
74 |
H31 |
H |
H31 |
N |
N |
N |
0 |
1.526 |
-5.424 |
1.534 |
75 |
H32 |
H |
H32 |
N |
N |
N |
0 |
0.268 |
-3.487 |
2.38 |
355 : Chemical Bonds
Total Number of Bonds: 80
355 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
355 |
4tos ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724166880572) |
Bound ligand
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1 |
1 |
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