Chemical Components in the PDB

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IUO : Summary

Code

IUO

One-letter code

X

Molecule name

(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Formula

C17 H15 Cl F N3 O3

Formal charge

0

Molecular weight

363.771 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F

IUPAC InChI

InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2

IUPAC InChI key

LSPJXCGEFJDMHA-UHFFFAOYSA-N
IUO

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-13

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned



IUO : 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 C2 C C1 N Y N 0 -3.97 0.35 0.964
2 C3 C C2 N Y N 0 -3.069 -0.191 1.867
3 C4 C C3 N Y N 0 -1.988 -0.918 1.414
4 C5 C C4 N Y N 0 -1.802 -1.107 0.043
5 C6 C C5 N Y N 0 -2.713 -0.558 -0.861
6 C12 C C6 N N N 0 -0.647 -1.888 -0.448
7 CL1 CL CL1 N N N 0 -5.328 1.263 1.542
8 C1 C C7 N Y N 0 -3.787 0.17 -0.397
9 N7 N N1 N N N 1 -4.755 0.752 -1.355
10 O8 O O1 N N N -1 -5.704 1.396 -0.946
11 O10 O O2 N N N 0 -4.601 0.587 -2.551
12 O13 O O3 N N N 0 -0.816 -2.775 -1.263
13 N14 N N2 N N N 0 0.592 -1.618 0.007
14 C15 C C8 N N N 0 0.808 -0.612 1.057
15 C17 C C9 N N N 0 1.896 0.359 0.586
16 C16 C C10 N N N 0 1.764 -2.326 -0.53
17 C18 C C11 N N N 0 2.812 -1.288 -0.945
18 N19 N N3 N N N 0 3.092 -0.402 0.199
19 C20 C C12 N Y N 0 4.161 0.454 -0.082
20 C21 C C13 N Y N 0 5.339 0.363 0.654
21 F26 F F1 N N N 0 5.451 -0.552 1.641
22 C25 C C14 N Y N 0 4.053 1.393 -1.098
23 C24 C C15 N Y N 0 5.114 2.233 -1.377
24 C23 C C16 N Y N 0 6.283 2.141 -0.645
25 C22 C C17 N Y N 0 6.394 1.211 0.373
26 H1 H H1 N N N 0 -3.214 -0.044 2.927
27 H2 H H2 N N N 0 -1.286 -1.339 2.119
28 H3 H H3 N N N 0 -2.574 -0.701 -1.923
29 H4 H H4 N N N 0 -0.118 -0.064 1.236
30 H5 H H5 N N N 0 1.129 -1.104 1.975
31 H6 H H6 N N N 0 1.532 0.925 -0.272
32 H7 H H7 N N N 0 2.147 1.045 1.395
33 H8 H H8 N N N 0 2.18 -2.98 0.237
34 H9 H H9 N N N 0 1.469 -2.917 -1.397
35 H10 H H10 N N N 0 3.729 -1.796 -1.242
36 H11 H H11 N N N 0 2.432 -0.704 -1.783
37 H12 H H12 N N N 0 3.141 1.465 -1.671
38 H13 H H13 N N N 0 5.031 2.961 -2.171
39 H14 H H14 N N N 0 7.11 2.8 -0.866
40 H15 H H15 N N N 0 7.308 1.142 0.943



IUO : 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 C15 C17 C C sing 1.53 N N
2 C15 N14 C N sing 1.47 N N
3 C17 N19 C N sing 1.47 N N
4 C24 C23 C C doub 1.38 N Y
5 C24 C25 C C sing 1.38 N Y
6 C23 C22 C C sing 1.38 N Y
7 C25 C20 C C doub 1.39 N Y
8 C22 C21 C C doub 1.38 N Y
9 C20 C21 C C sing 1.39 N Y
10 C20 N19 C N sing 1.4 N N
11 C21 F26 C F sing 1.35 N N
12 N19 C18 N C sing 1.47 N N
13 N14 C16 N C sing 1.47 N N
14 N14 C12 N C sing 1.35 N N
15 O13 C12 O C doub 1.22 N N
16 C16 C18 C C sing 1.53 N N
17 C12 C5 C C sing 1.48 N N
18 C5 C6 C C doub 1.4 N Y
19 C5 C4 C C sing 1.4 N Y
20 C6 C1 C C sing 1.38 N Y
21 C4 C3 C C doub 1.38 N Y
22 O8 N7 O N sing 1.22 N N
23 C1 N7 C N sing 1.48 N N
24 C1 C2 C C doub 1.38 N Y
25 N7 O10 N O doub 1.22 N N
26 C3 C2 C C sing 1.39 N Y
27 C2 CL1 C CL sing 1.74 N N
28 C3 H1 C H sing 1.08 N N
29 C4 H2 C H sing 1.08 N N
30 C6 H3 C H sing 1.08 N N
31 C15 H4 C H sing 1.09 N N
32 C15 H5 C H sing 1.09 N N
33 C17 H6 C H sing 1.09 N N
34 C17 H7 C H sing 1.09 N N
35 C16 H8 C H sing 1.09 N N
36 C16 H9 C H sing 1.09 N N
37 C18 H10 C H sing 1.09 N N
38 C18 H11 C H sing 1.09 N N
39 C25 H12 C H sing 1.08 N N
40 C24 H13 C H sing 1.08 N N
41 C23 H14 C H sing 1.08 N N
42 C22 H15 C H sing 1.08 N N



IUO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IUO 7zgc Open in New Window Bound ligand 1 1