Chemical Components in the PDB

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9ZF : Summary

Code

9ZF

One-letter code

X

Molecule name

1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-2-yl]-N'-(2,3,4-trifluorophenyl)urea
OpenEye OEToolkits 2.0.6 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea

Formula

C17 H19 F3 N2 O

Formal charge

0

Molecular weight

324.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4
SMILES CACTVS 3.385 Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F
Canonical SMILES CACTVS 3.385 Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F

IUPAC InChI

InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16-

IUPAC InChI key

FRRHMLGKNPFRKT-QBQNSPBZSA-N
9ZF

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-07

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned



9ZF : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 2.437 0.583 -0.384
2 C16 C C2 N Y N 0 -3.381 -0.966 -0.067
3 C17 C C3 N Y N 0 -4.653 -0.465 0.15
4 C15 C C4 N Y N 0 -2.33 -0.097 -0.339
5 C12 C C5 N N N 0 0.035 0.179 -0.322
6 C18 C C6 N Y N 0 -4.878 0.902 0.091
7 C20 C C7 N Y N 0 -2.561 1.27 -0.396
8 C19 C C8 N Y N 0 -3.833 1.767 -0.184
9 C01 C C9 N N N 0 5.623 -0.578 0.611
10 C02 C C10 N N N 0 4.403 -1.463 0.349
11 C03 C C11 N N N 0 3.941 -1.28 -1.099
12 C04 C C12 N N N 0 3.569 0.186 -1.334
13 C05 C C13 N N N 0 4.789 1.071 -1.072
14 C06 C C14 N N N 0 5.25 0.887 0.376
15 C07 C C15 N N N 0 4.119 1.285 1.326
16 C08 C C16 N N N 0 2.898 0.4 1.063
17 C09 C C17 N N N 0 3.271 -1.065 1.298
18 N11 N N1 N N N 0 1.269 -0.264 -0.635
19 O13 O O1 N N N 0 -0.108 1.282 0.169
20 N14 N N2 N N N 0 -1.04 -0.601 -0.553
21 F21 F F1 N N N 0 -6.12 1.391 0.303
22 F22 F F2 N N N 0 -5.674 -1.307 0.418
23 F23 F F3 N N N 0 -3.159 -2.297 -0.01
24 H1 H H1 N N N 0 2.172 1.627 -0.551
25 H2 H H2 N N N 0 -1.745 1.947 -0.607
26 H3 H H3 N N N 0 -4.011 2.831 -0.229
27 H4 H H4 N N N 0 5.951 -0.708 1.642
28 H5 H H5 N N N 0 6.429 -0.861 -0.066
29 H6 H H6 N N N 0 4.668 -2.507 0.516
30 H7 H H7 N N N 0 4.748 -1.562 -1.776
31 H8 H H8 N N N 0 3.072 -1.91 -1.286
32 H9 H H9 N N N 0 3.24 0.316 -2.365
33 H10 H H10 N N N 0 5.595 0.788 -1.748
34 H11 H H11 N N N 0 4.524 2.114 -1.239
35 H12 H H12 N N N 0 6.12 1.518 0.562
36 H13 H H13 N N N 0 4.447 1.154 2.357
37 H14 H H14 N N N 0 3.853 2.329 1.158
38 H15 H H15 N N N 0 2.092 0.683 1.74
39 H16 H H16 N N N 0 2.401 -1.696 1.112
40 H17 H H17 N N N 0 3.599 -1.196 2.329
41 H18 H H18 N N N 0 1.383 -1.145 -1.027
42 H19 H H19 N N N 0 -0.921 -1.51 -0.868



9ZF : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C06 C01 C C sing 1.53 N N
2 C06 C05 C C sing 1.53 N N
3 C06 C07 C C sing 1.53 N N
4 C01 C02 C C sing 1.53 N N
5 C05 C04 C C sing 1.53 N N
6 C07 C08 C C sing 1.53 N N
7 C02 C03 C C sing 1.53 N N
8 C02 C09 C C sing 1.53 N N
9 C04 C03 C C sing 1.53 N N
10 C04 C10 C C sing 1.53 N N
11 C09 C08 C C sing 1.53 N N
12 C08 C10 C C sing 1.53 N N
13 C10 N11 C N sing 1.46 N N
14 N11 C12 N C sing 1.35 N N
15 O13 C12 O C doub 1.22 N N
16 C12 N14 C N sing 1.35 N N
17 N14 C15 N C sing 1.4 N N
18 C15 C20 C C doub 1.39 N Y
19 C15 C16 C C sing 1.39 N Y
20 C20 C19 C C sing 1.38 N Y
21 C16 F23 C F sing 1.35 N N
22 C16 C17 C C doub 1.38 N Y
23 C19 C18 C C doub 1.38 N Y
24 C17 C18 C C sing 1.39 N Y
25 C17 F22 C F sing 1.35 N N
26 C18 F21 C F sing 1.35 N N
27 C10 H1 C H sing 1.09 N N
28 C20 H2 C H sing 1.08 N N
29 C19 H3 C H sing 1.08 N N
30 C01 H4 C H sing 1.09 N N
31 C01 H5 C H sing 1.09 N N
32 C02 H6 C H sing 1.09 N N
33 C03 H7 C H sing 1.09 N N
34 C03 H8 C H sing 1.09 N N
35 C04 H9 C H sing 1.09 N N
36 C05 H10 C H sing 1.09 N N
37 C05 H11 C H sing 1.09 N N
38 C06 H12 C H sing 1.09 N N
39 C07 H13 C H sing 1.09 N N
40 C07 H14 C H sing 1.09 N N
41 C08 H15 C H sing 1.09 N N
42 C09 H16 C H sing 1.09 N N
43 C09 H17 C H sing 1.09 N N
44 N11 H18 N H sing 0.97 N N
45 N14 H19 N H sing 0.97 N N



9ZF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9ZF 6ajh Open in New Window Bound ligand 1 1