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GUJ : Summary
Code ![](/pdbe/static/images/help.png)
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GUJ
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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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3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
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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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C17 H17 N3 O S
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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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311.401 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 |
c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C |
SMILES
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CACTVS |
3.385 |
Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QLGVMPYXPORRCO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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39 (22 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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2018-06-01
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Last modified at ![](/pdbe/static/images/help.png)
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2019-04-12
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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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GUJ : Atoms of Molecule
Total Number of Atoms: 39
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 |
-3.356 |
0.389 |
-1.323 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-3.089 |
-0.899 |
0.412 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-1.275 |
0.618 |
0.083 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.814 |
1.75 |
0.851 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
1.938 |
2.665 |
1.261 |
6 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
3.836 |
-1.748 |
-1.569 |
7 |
C11 |
C |
C7 |
N |
Y |
N |
0 |
4.874 |
-0.849 |
-1.722 |
8 |
C12 |
C |
C8 |
N |
Y |
N |
0 |
4.998 |
0.219 |
-0.852 |
9 |
C13 |
C |
C9 |
N |
Y |
N |
0 |
4.082 |
0.387 |
0.17 |
10 |
C14 |
C |
C10 |
N |
Y |
N |
0 |
-0.301 |
-0.235 |
0.476 |
11 |
C16 |
C |
C11 |
N |
N |
N |
0 |
-2.488 |
-1.431 |
1.674 |
12 |
C15 |
C |
C12 |
N |
N |
N |
0 |
-0.488 |
-1.729 |
0.405 |
13 |
S |
S |
S1 |
N |
Y |
N |
0 |
-0.739 |
2.276 |
0.211 |
14 |
C6 |
C |
C13 |
N |
Y |
N |
0 |
0.845 |
0.42 |
0.917 |
15 |
O |
O |
O1 |
N |
N |
N |
0 |
-1.336 |
-2.264 |
1.434 |
16 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-4.174 |
-1.237 |
-0.214 |
17 |
N |
N |
N2 |
N |
Y |
N |
0 |
-4.345 |
-0.47 |
-1.237 |
18 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
-2.525 |
0.116 |
-0.307 |
19 |
C |
C |
C14 |
N |
N |
N |
0 |
-3.184 |
1.466 |
-2.363 |
20 |
C7 |
C |
C15 |
N |
N |
N |
0 |
2.045 |
-0.328 |
1.436 |
21 |
C8 |
C |
C16 |
N |
Y |
N |
0 |
3.043 |
-0.512 |
0.322 |
22 |
C9 |
C |
C17 |
N |
Y |
N |
0 |
2.917 |
-1.576 |
-0.551 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.637 |
2.776 |
0.433 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.533 |
3.642 |
1.527 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.457 |
2.241 |
2.12 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.739 |
-2.582 |
-2.248 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.59 |
-0.98 |
-2.52 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.809 |
0.921 |
-0.971 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.179 |
1.221 |
0.849 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.19 |
-0.592 |
2.304 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.24 |
-2.016 |
2.203 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.919 |
-1.98 |
-0.564 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.49 |
-2.205 |
0.48 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.662 |
2.383 |
-2.018 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.122 |
1.648 |
-2.526 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.645 |
1.145 |
-3.297 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.504 |
0.239 |
2.246 |
38 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.732 |
-1.304 |
1.808 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.102 |
-2.276 |
-0.434 |
GUJ : Chemical Bonds
Total Number of Bonds: 42
GUJ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
GUJ |
6dl2 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725237529208) |
Bound ligand
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1 |
1 |
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