Chemical Components in the PDB

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Z80 : Summary

Code

Z80

One-letter code

X

Molecule name

3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine

Formula

C17 H19 Cl N2 S

Formal charge

0

Molecular weight

318.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
SMILES OpenEye OEToolkits 1.7.0 CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
Canonical SMILES CACTVS 3.352 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl

IUPAC InChI

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

ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Z80

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-24

Last modified at

2022-10-05

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C17 C C sing 1.39 N Y
2 N1 C1 N C sing 1.39 N N
3 N1 C4 N C sing 1.39 N N
4 C2 C1 C C doub 1.39 N Y
5 C2 S1 C S sing 1.76 N N
6 N2 C14 N C sing 1.47 N N
7 C3 S1 C S sing 1.76 N N
8 C3 C8 C C sing 1.39 N Y
9 C4 C3 C C doub 1.39 N Y
10 C5 C6 C C sing 1.38 N Y
11 C5 H1 C H sing 1.08 N N
12 C5 C17 C C doub 1.38 N Y
13 C6 C7 C C doub 1.38 N Y
14 C6 H2 C H sing 1.08 N N
15 C7 C2 C C sing 1.39 N Y
16 C8 H3 C H sing 1.08 N N
17 C9 C8 C C doub 1.38 N Y
18 C9 H4 C H sing 1.08 N N
19 C10 C9 C C sing 1.38 N Y
20 C11 C4 C C sing 1.39 N Y
21 C11 C10 C C doub 1.38 N Y
22 C11 H5 C H sing 1.08 N N
23 C12 N1 C N sing 1.47 N N
24 C12 H6 C H sing 1.09 N N
25 C12 H7 C H sing 1.09 N N
26 C13 C12 C C sing 1.53 N N
27 C13 H8 C H sing 1.09 N N
28 C13 H9 C H sing 1.09 N N
29 C14 C13 C C sing 1.53 N N
30 C14 H10 C H sing 1.09 N N
31 C14 H11 C H sing 1.09 N N
32 C15 N2 C N sing 1.47 N N
33 C15 H12 C H sing 1.09 N N
34 C15 H13 C H sing 1.09 N N
35 C15 H14 C H sing 1.09 N N
36 C16 N2 C N sing 1.47 N N
37 C16 H15 C H sing 1.09 N N
38 C16 H16 C H sing 1.09 N N
39 C16 H17 C H sing 1.09 N N
40 CL1 C10 CL C sing 1.74 N N
41 C7 H18 C H sing 1.08 N N
42 C17 H20 C H sing 1.08 N N



Z80 : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
Z80 3apx Open in New Window Bound ligand 1 1
Z80 3lk0 Open in New Window Bound ligand 2 1
Z80 4ma8 Open in New Window Bound ligand 1 1
Z80 5g08 Open in New Window Bound ligand 1 1
Z80 5lg3 Open in New Window Bound ligand 10 1
Z80 5nuj Open in New Window Bound ligand 1 1
Z80 5nuk Open in New Window Bound ligand 1 1
Z80 5num Open in New Window Bound ligand 1 1
Z80 5nun Open in New Window Bound ligand 1 1
Z80 7ook Open in New Window Bound ligand 3 1