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Z80 : Summary
Code ![](/pdbe/static/images/help.png)
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Z80
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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-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine
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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 H19 Cl N2 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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318.864 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 |
3.352 |
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl |
Canonical SMILES
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CACTVS |
3.352 |
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZPEIMTDSQAKGNT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (21 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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2010-02-24
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Last modified at ![](/pdbe/static/images/help.png)
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2022-10-05
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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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Z80 : Atoms of Molecule
Total Number of Atoms: 40
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 |
-1.507 |
-1.363 |
0.107 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-0.512 |
-0.454 |
0.458 |
3 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-3.321 |
0.695 |
0.223 |
4 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-2.837 |
-0.979 |
-0.031 |
5 |
N2 |
N |
N2 |
N |
N |
N |
0 |
3.984 |
-2.227 |
-0.314 |
6 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-1.802 |
1.58 |
0.109 |
7 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-0.584 |
0.92 |
0.236 |
8 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-2.117 |
-3.622 |
-0.448 |
9 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-3.439 |
-3.239 |
-0.58 |
10 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.799 |
-1.92 |
-0.373 |
11 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-1.829 |
2.951 |
-0.108 |
12 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-0.648 |
3.665 |
-0.201 |
13 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
0.565 |
3.011 |
-0.075 |
14 |
C14 |
C |
C14 |
N |
N |
N |
0 |
2.989 |
-1.883 |
0.711 |
15 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.599 |
1.645 |
0.141 |
16 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.694 |
-0.978 |
1.104 |
17 |
C13 |
C |
C13 |
N |
N |
N |
0 |
1.73 |
-1.336 |
0.036 |
18 |
C15 |
C |
C15 |
N |
N |
N |
0 |
4.457 |
-1.025 |
-1.013 |
19 |
C16 |
C |
C16 |
N |
N |
N |
0 |
5.107 |
-2.971 |
0.271 |
20 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
2.048 |
3.906 |
-0.195 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.836 |
-4.652 |
-0.612 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.189 |
-3.969 |
-0.845 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.775 |
3.463 |
-0.204 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.673 |
4.731 |
-0.37 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.548 |
1.14 |
0.237 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.107 |
-0.221 |
1.771 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.441 |
-1.869 |
1.678 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.317 |
-2.092 |
-0.631 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.983 |
-0.444 |
-0.538 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.736 |
-2.774 |
1.285 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.402 |
-1.127 |
1.378 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.915 |
-0.344 |
-0.296 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.192 |
-1.308 |
-1.766 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
3.614 |
-0.53 |
-1.496 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.737 |
-3.892 |
0.722 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.828 |
-3.213 |
-0.509 |
37 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.589 |
-2.361 |
1.035 |
38 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.155 |
-2.692 |
-0.105 |
39 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.832 |
-1.622 |
-0.477 |
40 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-0.125 |
-2.998 |
0.0 |
Z80 : Chemical Bonds
Total Number of Bonds: 42
Z80 : Used in PDB Entries
Total Number of PDB Entries: 10
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