Chemical Components in the PDB

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FYE : Summary

Code

FYE

One-letter code

X

Molecule name

6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide

Formula

C17 H18 F N O4

Formal charge

0

Molecular weight

319.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O
Canonical SMILES CACTVS 3.385 OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O

IUPAC InChI

InChI=1S/C17H18FNO4/c18-11-4-5-14-12(8-11)13(20)9-15(23-14)16(21)19-10-17(22)6-2-1-3-7-17/h4-5,8-9,22H,1-3,6-7,10H2,(H,19,21)

IUPAC InChI key

PHMBHONIMDVOKO-UHFFFAOYSA-N
FYE

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-17

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned



FYE : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -6.235 0.646 -0.197
2 C14 C C2 N Y N 0 3.763 2.464 -0.125
3 C5 C C3 N N N 0 -5.298 -0.531 0.083
4 C6 C C4 N N N 0 -2.918 -1.288 0.084
5 C11 C C5 N Y N 0 3.47 -0.282 -0.012
6 C7 C C6 N N N 0 -0.521 -1.728 0.132
7 C8 C C7 N N N 0 0.886 -1.287 -0.022
8 C9 C C8 N N N 0 1.872 -2.193 0.187
9 C10 C C9 N N N 0 3.269 -1.744 0.046
10 C12 C C10 N Y N 0 4.737 0.283 0.117
11 C13 C C11 N Y N 0 4.878 1.655 0.065
12 C3 C C12 N N N 0 -5.861 1.822 0.708
13 F F F1 N N N 0 6.101 2.213 0.198
14 C15 C C13 N Y N 0 2.508 1.914 -0.261
15 C16 C C14 N Y N 0 2.342 0.533 -0.211
16 O2 O O1 N N N 0 4.199 -2.528 -0.019
17 O3 O O2 N N N 0 1.121 -0.014 -0.359
18 O1 O O3 N N N 0 -0.768 -2.877 0.437
19 N N N1 N N N 0 -1.527 -0.853 -0.068
20 C C C15 N N N 0 -3.854 -0.111 -0.196
21 O O O4 N N N 0 -3.728 0.283 -1.564
22 C2 C C16 N N N 0 -4.417 2.241 0.429
23 C1 C C17 N N N 0 -3.48 1.064 0.709
24 H1 H H1 N N N 0 -6.139 0.947 -1.241
25 H2 H H2 N N N 0 -7.264 0.347 0.001
26 H3 H H3 N N N 0 3.883 3.537 -0.161
27 H4 H H4 N N N 0 -5.394 -0.831 1.126
28 H5 H H5 N N N 0 -5.564 -1.368 -0.562
29 H6 H H6 N N N 0 -3.125 -2.093 -0.621
30 H7 H H7 N N N 0 -3.077 -1.646 1.101
31 H8 H H8 N N N 0 1.64 -3.216 0.444
32 H9 H H9 N N N 0 5.602 -0.347 0.257
33 H10 H H10 N N N 0 -6.529 2.66 0.509
34 H11 H H11 N N N 0 -5.957 1.521 1.752
35 H12 H H12 N N N 0 1.651 2.556 -0.407
36 H13 H H13 N N N 0 -1.33 0.065 -0.312
37 H14 H H14 N N N 0 -2.836 0.562 -1.812
38 H15 H H15 N N N 0 -4.321 2.542 -0.614
39 H16 H H16 N N N 0 -4.151 3.079 1.074
40 H17 H H17 N N N 0 -3.576 0.764 1.753
41 H18 H H18 N N N 0 -2.451 1.363 0.511



FYE : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C sing 1.53 N N
2 C2 C3 C C sing 1.53 N N
3 O C O C sing 1.43 N N
4 C1 C C C sing 1.53 N N
5 C C6 C C sing 1.53 N N
6 C C5 C C sing 1.53 N N
7 C3 C4 C C sing 1.53 N N
8 C6 N C N sing 1.47 N N
9 C4 C5 C C sing 1.53 N N
10 N C7 N C sing 1.35 N N
11 C7 O1 C O doub 1.21 N N
12 C7 C8 C C sing 1.48 N N
13 O3 C8 O C sing 1.34 N N
14 O3 C16 O C sing 1.35 N N
15 C15 C16 C C doub 1.39 N Y
16 C15 C14 C C sing 1.38 N Y
17 C8 C9 C C doub 1.36 N N
18 C16 C11 C C sing 1.41 N Y
19 C14 C13 C C doub 1.39 N Y
20 C9 C10 C C sing 1.47 N N
21 C11 C12 C C doub 1.39 N Y
22 C11 C10 C C sing 1.48 N N
23 C13 F C F sing 1.35 N N
24 C13 C12 C C sing 1.38 N Y
25 C10 O2 C O doub 1.22 N N
26 C4 H1 C H sing 1.09 N N
27 C4 H2 C H sing 1.09 N N
28 C14 H3 C H sing 1.08 N N
29 C5 H4 C H sing 1.09 N N
30 C5 H5 C H sing 1.09 N N
31 C6 H6 C H sing 1.09 N N
32 C6 H7 C H sing 1.09 N N
33 C9 H8 C H sing 1.08 N N
34 C12 H9 C H sing 1.08 N N
35 C3 H10 C H sing 1.09 N N
36 C3 H11 C H sing 1.09 N N
37 C15 H12 C H sing 1.08 N N
38 N H13 N H sing 0.97 N N
39 O H14 O H sing 0.97 N N
40 C2 H15 C H sing 1.09 N N
41 C2 H16 C H sing 1.09 N N
42 C1 H17 C H sing 1.09 N N
43 C1 H18 C H sing 1.09 N N



FYE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FYE 6hcv Open in New Window Bound ligand 2 1