Chemical Components in the PDB

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FK8 : Summary

Code

FK8

One-letter code

X

Molecule name

(phenylmethyl) carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (phenylmethyl) carbamate

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COC(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COC(=O)N

IUPAC InChI

InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)

IUPAC InChI key

PUJDIJCNWFYVJX-UHFFFAOYSA-N
FK8

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned



FK8 : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 2.744 -0.002 -0.139
2 C3 C C2 N Y N 0 -0.886 0.002 0.383
3 C5 C C3 N Y N 0 -2.875 1.196 -0.211
4 C7 C C4 N Y N 0 -2.872 -1.198 -0.207
5 C4 C C5 N Y N 0 -1.549 1.198 0.181
6 C2 C C6 N N N 0 0.557 0.005 0.817
7 C6 C C7 N Y N 0 -3.537 -0.002 -0.403
8 C8 C C8 N Y N 0 -1.548 -1.196 0.192
9 N1 N N1 N N N 0 3.596 -0.004 -1.184
10 O1 O O1 N N N 0 3.175 0.005 0.997
11 O2 O O2 N N N 0 1.415 -0.003 -0.355
12 H1 H H1 N N N 0 -3.394 2.13 -0.365
13 H2 H H2 N N N 0 -3.389 -2.135 -0.356
14 H3 H H3 N N N 0 -1.032 2.134 0.331
15 H4 H H4 N N N 0 0.757 0.898 1.408
16 H5 H H5 N N N 0 0.757 -0.882 1.419
17 H6 H H6 N N N 0 -4.572 -0.004 -0.71
18 H7 H H7 N N N 0 -1.031 -2.131 0.353
19 H8 H H8 N N N 0 4.553 0.001 -1.028
20 H9 H H9 N N N 0 3.252 -0.01 -2.09



FK8 : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C6 C C doub 1.38 N Y
2 C5 C4 C C sing 1.38 N Y
3 C6 C7 C C sing 1.38 N Y
4 C4 C3 C C doub 1.38 N Y
5 C7 C8 C C doub 1.38 N Y
6 C3 C8 C C sing 1.38 N Y
7 C3 C2 C C sing 1.51 N N
8 N1 C1 N C sing 1.35 N N
9 O2 C1 O C sing 1.35 N N
10 O2 C2 O C sing 1.45 N N
11 C1 O1 C O doub 1.22 N N
12 C5 H1 C H sing 1.08 N N
13 C7 H2 C H sing 1.08 N N
14 C4 H3 C H sing 1.08 N N
15 C2 H4 C H sing 1.09 N N
16 C2 H5 C H sing 1.09 N N
17 C6 H6 C H sing 1.08 N N
18 C8 H7 C H sing 1.08 N N
19 N1 H8 N H sing 0.97 N N
20 N1 H9 N H sing 0.97 N N



FK8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FK8 6h29 Open in New Window Bound ligand 1 1