Chemical Components in the PDB

pdbe.org/chem
spacer

0ZA : Summary

Code

0ZA

One-letter code

X

Molecule name

3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
OpenEye OEToolkits 1.7.6 3-[(1S)-1-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-2-phenyl-ethyl]-2H-1,2,4-oxadiazol-5-one

Formula

C21 H21 Cl N4 O2

Formal charge

0

Molecular weight

396.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)ON2)Cc3ccccc3)cc4
SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)ON4
SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)ON4)Cl)C
Canonical SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4)Cl)C

IUPAC InChI

InChI=1S/C21H21ClN4O2/c1-21(2)12-14-11-15(22)8-9-16(14)18(25-21)23-17(19-24-20(27)28-26-19)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,23,25)(H,24,26,27)/t17-/m0/s1

IUPAC InChI key

XREOSEVJCQGCHE-KRWDZBQOSA-N
0ZA

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-28

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned



0ZA : Atoms of Molecule

Total Number of Atoms: 49
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 -3.955 0.767 0.18
2 C10 C C10 N N N 0 -0.252 0.24 0.324
3 C11 C C11 N N N 0 -0.444 2.243 3.36
4 C12 C C12 N N N 0 -1.505 -0.0080 3.215
5 C14 C C14 S N N 0 2.16 -0.04 -0.086
6 C18 C C18 N N N 0 3.018 -1.079 -0.812
7 C19 C C19 N Y N 0 2.608 -2.462 -0.378
8 C2 C C2 N Y N 0 -2.635 0.868 0.553
9 C20 C C20 N Y N 0 3.225 -3.057 0.706
10 C21 C C21 N Y N 0 2.844 -4.324 1.109
11 C22 C C22 N Y N 0 1.855 -5.0 0.419
12 C23 C C23 N Y N 0 1.241 -4.407 -0.668
13 C24 C C24 N Y N 0 1.618 -3.138 -1.067
14 C25 C C25 N N N 0 2.651 1.343 -0.426
15 C29 C C29 N N N 0 2.98 3.211 -1.379
16 C3 C C3 N Y N 0 -1.664 0.101 -0.096
17 C4 C C4 N Y N 0 -2.034 -0.77 -1.115
18 C5 C C5 N Y N 0 -3.362 -0.869 -1.479
19 C6 C C6 N Y N 0 -4.32 -0.106 -0.834
20 C7 C C7 N N N 0 -2.204 1.802 1.653
21 C8 C C8 N N N 0 -1.02 1.196 2.405
22 CL1 CL CL1 N N N 0 -5.987 -0.238 -1.3
23 H1 H H1 N N N 0 -3.655 -1.544 -2.27
24 H10 H H10 N N N 0 -1.909 2.759 1.223
25 H11 H H11 N N N 0 -3.033 1.956 2.345
26 H12 H H12 N N N 0 0.554 -0.57 -1.37
27 H13 H H13 N N N 0 2.233 -0.198 0.99
28 H14 H H14 N N N 0 3.919 1.792 1.124
29 H15 H H15 N N N 0 2.876 -0.979 -1.888
30 H16 H H16 N N N 0 4.068 -0.917 -0.567
31 H17 H H17 N N N 0 1.138 -2.674 -1.916
32 H18 H H18 N N N 0 0.468 -4.935 -1.206
33 H19 H H19 N N N 0 1.56 -5.991 0.731
34 H2 H H2 N N N 0 -1.286 -1.366 -1.619
35 H20 H H20 N N N 0 3.323 -4.787 1.959
36 H21 H H21 N N N 0 4.001 -2.531 1.242
37 H3 H H3 N N N 0 -4.706 1.362 0.678
38 H4 H H4 N N N 0 -0.083 3.098 2.787
39 H5 H H5 N N N 0 -1.22 2.571 4.051
40 H6 H H6 N N N 0 0.382 1.808 3.921
41 H7 H H7 N N N 0 -0.67 -0.427 3.778
42 H8 H H8 N N N 0 -2.286 0.309 3.906
43 H9 H H9 N N N 0 -1.903 -0.765 2.539
44 N13 N N13 N N N 0 0.763 -0.181 -0.507
45 N24 N N24 N N N 0 2.308 2.052 -1.482
46 N27 N N27 N N N 0 3.508 2.075 0.292
47 N9 N N9 N N N 0 0.025 0.762 1.483
48 O26 O O26 N N N 0 3.704 3.142 -0.252
49 O28 O O28 N N N 0 2.939 4.146 -2.16



0ZA : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C6 CL C sing 1.74 N N
2 C5 C6 C C doub 1.38 N Y
3 C5 C4 C C sing 1.38 N Y
4 C6 C1 C C sing 1.39 N Y
5 O26 N27 O N sing 1.21 N N
6 O26 C29 O C sing 1.34 N N
7 C4 C3 C C doub 1.39 N Y
8 N27 C25 N C sing 1.34 N N
9 C1 C2 C C doub 1.38 N Y
10 C29 O28 C O doub 1.22 N N
11 C29 N24 C N sing 1.34 N N
12 C3 C2 C C sing 1.4 N Y
13 C3 C10 C C sing 1.48 N N
14 C2 C7 C C sing 1.51 N N
15 N13 C10 N C sing 1.38 N N
16 N13 C14 N C sing 1.47 N N
17 C25 N24 C N doub 1.32 N N
18 C25 C14 C C sing 1.51 N N
19 C10 N9 C N doub 1.3 N N
20 C7 C8 C C sing 1.53 N N
21 C14 C18 C C sing 1.53 N N
22 C18 C19 C C sing 1.51 N N
23 N9 C8 N C sing 1.46 N N
24 C8 C12 C C sing 1.53 N N
25 C8 C11 C C sing 1.53 N N
26 C20 C19 C C doub 1.38 N Y
27 C20 C21 C C sing 1.38 N Y
28 C19 C24 C C sing 1.38 N Y
29 C21 C22 C C doub 1.38 N Y
30 C24 C23 C C doub 1.38 N Y
31 C22 C23 C C sing 1.38 N Y
32 C5 H1 C H sing 1.08 N N
33 C4 H2 C H sing 1.08 N N
34 C1 H3 C H sing 1.08 N N
35 C11 H4 C H sing 1.09 N N
36 C11 H5 C H sing 1.09 N N
37 C11 H6 C H sing 1.09 N N
38 C12 H7 C H sing 1.09 N N
39 C12 H8 C H sing 1.09 N N
40 C12 H9 C H sing 1.09 N N
41 C7 H10 C H sing 1.09 N N
42 C7 H11 C H sing 1.09 N N
43 N13 H12 N H sing 0.97 N N
44 C14 H13 C H sing 1.09 N N
45 N27 H14 N H sing 0.97 N N
46 C18 H15 C H sing 1.09 N N
47 C18 H16 C H sing 1.09 N N
48 C24 H17 C H sing 1.08 N N
49 C23 H18 C H sing 1.08 N N
50 C22 H19 C H sing 1.08 N N
51 C21 H20 C H sing 1.08 N N
52 C20 H21 C H sing 1.08 N N



0ZA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0ZA 4hzt Open in New Window Bound ligand 1 1