Chemical Components in the PDB

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7ZQ : Summary

Code

7ZQ

One-letter code

X

Molecule name

3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-chloranyl-~{N}-[2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethyl]benzamide

Formula

C17 H17 Cl N2 O2

Formal charge

0

Molecular weight

316.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1

IUPAC InChI key

MWDVCHRYCKXEBY-LBPRGKRZSA-N
7ZQ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-08

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned



7ZQ : 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 C10 C C1 S N N 0 3.836 0.896 0.352
2 C11 C C2 N N N 0 4.034 1.538 1.726
3 C12 C C3 N Y N 0 5.104 0.195 -0.063
4 C13 C C4 N Y N 0 5.973 0.805 -0.948
5 C14 C C5 N Y N 0 7.136 0.163 -1.329
6 C15 C C6 N Y N 0 7.43 -1.09 -0.825
7 C16 C C7 N Y N 0 6.561 -1.7 0.061
8 C17 C C8 N Y N 0 5.401 -1.055 0.446
9 C1 C C9 N Y N 0 -4.614 2.047 -0.413
10 C2 C C10 N Y N 0 -5.796 1.328 -0.388
11 C3 C C11 N Y N 0 -5.777 -0.041 -0.182
12 C4 C C12 N Y N 0 -4.575 -0.697 0.0
13 C5 C C13 N Y N 0 -3.38 0.023 -0.024
14 C6 C C14 N Y N 0 -3.407 1.402 -0.237
15 C7 C C15 N N N 0 -2.09 -0.674 0.171
16 C8 C C16 N N N 0 0.34 -0.665 0.34
17 C9 C C17 N N N 0 1.466 0.334 0.269
18 N1 N N1 N N N 0 -0.938 0.024 0.147
19 N2 N N2 N N N 0 2.741 -0.076 0.42
20 O1 O O1 N N N 0 -2.07 -1.875 0.352
21 O2 O O2 N N N 0 1.225 1.507 0.077
22 CL1 CL CL1 N N N 0 -7.265 -0.933 -0.153
23 H1 H H1 N N N 0 3.592 1.668 -0.378
24 H2 H H2 N N N 0 3.117 2.045 2.026
25 H3 H H3 N N N 0 4.279 0.767 2.456
26 H4 H H4 N N N 0 4.848 2.261 1.675
27 H5 H H5 N N N 0 5.743 1.784 -1.343
28 H6 H H6 N N N 0 7.814 0.639 -2.021
29 H7 H H7 N N N 0 8.339 -1.592 -1.122
30 H8 H H8 N N N 0 6.791 -2.679 0.455
31 H9 H H9 N N N 0 4.723 -1.531 1.138
32 H10 H H10 N N N 0 -4.635 3.114 -0.574
33 H11 H H11 N N N 0 -6.738 1.837 -0.53
34 H12 H H12 N N N 0 -4.561 -1.765 0.161
35 H13 H H13 N N N 0 -2.485 1.964 -0.257
36 H14 H H14 N N N 0 0.47 -1.415 -0.441
37 H15 H H15 N N N 0 0.347 -1.152 1.316
38 H16 H H16 N N N 0 -0.954 0.984 0.002
39 H17 H H17 N N N 0 2.934 -1.014 0.574



7ZQ : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C15 C C doub 1.38 N Y
2 C16 C17 C C sing 1.38 N Y
3 C15 C14 C C sing 1.38 N Y
4 C17 C12 C C doub 1.38 N Y
5 C14 C13 C C doub 1.38 N Y
6 C12 C13 C C sing 1.38 N Y
7 C12 C10 C C sing 1.51 N N
8 C11 C10 C C sing 1.53 N N
9 C10 N2 C N sing 1.47 N N
10 N2 C9 N C sing 1.35 N N
11 C9 O2 C O doub 1.21 N N
12 C9 C8 C C sing 1.51 N N
13 C8 N1 C N sing 1.46 N N
14 N1 C7 N C sing 1.35 N N
15 O1 C7 O C doub 1.21 N N
16 C7 C5 C C sing 1.48 N N
17 C5 C4 C C doub 1.4 N Y
18 C5 C6 C C sing 1.4 N Y
19 C4 C3 C C sing 1.38 N Y
20 C6 C1 C C doub 1.38 N Y
21 C3 CL1 C CL sing 1.74 N N
22 C3 C2 C C doub 1.38 N Y
23 C1 C2 C C sing 1.38 N Y
24 C10 H1 C H sing 1.09 N N
25 C11 H2 C H sing 1.09 N N
26 C11 H3 C H sing 1.09 N N
27 C11 H4 C H sing 1.09 N N
28 C13 H5 C H sing 1.08 N N
29 C14 H6 C H sing 1.08 N N
30 C15 H7 C H sing 1.08 N N
31 C16 H8 C H sing 1.08 N N
32 C17 H9 C H sing 1.08 N N
33 C1 H10 C H sing 1.08 N N
34 C2 H11 C H sing 1.08 N N
35 C4 H12 C H sing 1.08 N N
36 C6 H13 C H sing 1.08 N N
37 C8 H14 C H sing 1.09 N N
38 C8 H15 C H sing 1.09 N N
39 N1 H16 N H sing 0.97 N N
40 N2 H17 N H sing 0.97 N N



7ZQ : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
7ZQ 7vug Open in New Window Bound ligand 1 1
7ZQ 7vuh Open in New Window Bound ligand 1 1
7ZQ 7vui Open in New Window Bound ligand 1 1
7ZQ 7vuj Open in New Window Bound ligand 1 1