Chemical Components in the PDB

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O1M : Summary

Code

O1M

One-letter code

X

Molecule name

4-(4-fluorophenyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-fluorophenyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.6 4-(4-fluorophenyl)piperazine-1-carboxamide

Formula

C11 H14 F N3 O

Formal charge

0

Molecular weight

223.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(C(N)=O)CCN(c1ccc(cc1)F)CC2
SMILES CACTVS 3.385 NC(=O)N1CCN(CC1)c2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N2CCN(CC2)C(=O)N)F
Canonical SMILES CACTVS 3.385 NC(=O)N1CCN(CC1)c2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N2CCN(CC2)C(=O)N)F

IUPAC InChI

InChI=1S/C11H14FN3O/c12-9-1-3-10(4-2-9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)

IUPAC InChI key

XARVCWHXIZRCGB-UHFFFAOYSA-N
O1M

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-04

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned



O1M : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -2.766 -0.043 -0.272
2 C4 C C1 N N N 0 -2.098 1.097 -0.919
3 C5 C C2 N Y N 0 1.362 -0.072 -0.325
4 C6 C C3 N Y N 0 2.159 -1.202 -0.457
5 C7 C C4 N Y N 0 3.507 -1.133 -0.165
6 C8 C C5 N Y N 0 4.064 0.062 0.26
7 C10 C C6 N Y N 0 1.924 1.126 0.095
8 N N N2 N N N 0 -4.598 -0.963 0.844
9 C C C7 N N N 0 -3.952 0.111 0.349
10 O O O1 N N N 0 -4.439 1.219 0.462
11 C1 C C8 N N N 0 -2.107 -1.357 -0.326
12 C2 C C9 N N N 0 -0.662 -1.197 0.157
13 C3 C C10 N N N 0 -0.653 1.165 -0.414
14 C9 C C11 N Y N 0 3.272 1.189 0.392
15 F F F1 N N N 0 5.382 0.126 0.551
16 N2 N N3 N N N 0 -0.003 -0.14 -0.622
17 H1 H H1 N N N 0 -2.102 0.958 -2.0
18 H2 H H2 N N N 0 -2.622 2.019 -0.666
19 H3 H H3 N N N 0 1.725 -2.134 -0.788
20 H4 H H4 N N N 0 4.127 -2.011 -0.267
21 H5 H H5 N N N 0 1.307 2.007 0.194
22 H6 H H6 N N N 0 -4.177 -1.837 0.817
23 H7 H H7 N N N 0 -5.484 -0.863 1.226
24 H8 H H8 N N N 0 -2.634 -2.058 0.321
25 H9 H H9 N N N 0 -2.115 -1.729 -1.351
26 H10 H H10 N N N 0 -0.659 -0.928 1.213
27 H11 H H11 N N N 0 -0.126 -2.137 0.02
28 H12 H H12 N N N 0 -0.112 1.935 -0.964
29 H13 H H13 N N N 0 -0.65 1.408 0.649
30 H14 H H14 N N N 0 3.708 2.12 0.723



O1M : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F C8 F C sing 1.35 N N
2 C8 C9 C C doub 1.38 N Y
3 C8 C7 C C sing 1.39 N Y
4 C9 C10 C C sing 1.38 N Y
5 C7 C6 C C doub 1.38 N Y
6 C10 C5 C C doub 1.39 N Y
7 C6 C5 C C sing 1.39 N Y
8 C5 N2 C N sing 1.4 N N
9 N2 C3 N C sing 1.47 N N
10 N2 C2 N C sing 1.47 N N
11 C3 C4 C C sing 1.53 N N
12 C2 C1 C C sing 1.53 N N
13 C4 N1 C N sing 1.47 N N
14 C1 N1 C N sing 1.47 N N
15 N1 C N C sing 1.35 N N
16 C N C N sing 1.35 N N
17 C O C O doub 1.22 N N
18 C4 H1 C H sing 1.09 N N
19 C4 H2 C H sing 1.09 N N
20 C6 H3 C H sing 1.08 N N
21 C7 H4 C H sing 1.08 N N
22 C10 H5 C H sing 1.08 N N
23 N H6 N H sing 0.97 N N
24 N H7 N H sing 0.97 N N
25 C1 H8 C H sing 1.09 N N
26 C1 H9 C H sing 1.09 N N
27 C2 H10 C H sing 1.09 N N
28 C2 H11 C H sing 1.09 N N
29 C3 H12 C H sing 1.09 N N
30 C3 H13 C H sing 1.09 N N
31 C9 H14 C H sing 1.08 N N



O1M : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
O1M 5qsj Open in New Window Bound ligand 1 1
O1M 5rk6 Open in New Window Bound ligand 1 1
O1M 5ry6 Open in New Window Bound ligand 2 1
O1M 5rzd Open in New Window Bound ligand 1 1
O1M 5s5t Open in New Window Bound ligand 1 1
O1M 5snh Open in New Window Bound ligand 3 1
O1M 8plx Open in New Window Bound ligand 2 1