Chemical Components in the PDB

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L5W : Summary

Code

L5W

One-letter code

X

Molecule name

~{N}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide

Formula

C8 H13 N O2

Formal charge

0

Molecular weight

155.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ONC(=O)C12CCC(CC1)C2
SMILES OpenEye OEToolkits 2.0.7 C1CC2(CCC1C2)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)C12CCC(CC1)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CC2(CCC1C2)C(=O)NO

IUPAC InChI

InChI=1S/C8H13NO2/c10-7(9-11)8-3-1-6(5-8)2-4-8/h6,11H,1-5H2,(H,9,10)/t6-,8-

IUPAC InChI key

AHBXSKNCOQIRKT-FKQCQYRASA-N
L5W

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-23

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned



L5W : Atoms of Molecule

Total Number of Atoms: 24
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 2.485 0.477 -0.04
2 C5 C C2 N N N 0 2.251 -0.527 -1.209
3 C6 C C3 N N N 0 0.732 -0.814 -1.181
4 C7 C C4 N N N 0 1.152 1.306 -0.071
5 N N N1 N N N 0 -2.173 -0.681 0.034
6 C C C5 N N N 0 -1.288 0.334 -0.015
7 O O O1 N N N 0 -3.563 -0.409 0.017
8 C1 C C6 N N N 0 0.191 0.045 0.003
9 C2 C C7 N N N 0 0.731 -0.669 1.28
10 C3 C C8 N N N 0 2.267 -0.37 1.251
11 O1 O O2 N N N 0 -1.681 1.48 -0.073
12 H1 H H1 N N N 0 3.41 1.051 -0.083
13 H2 H H2 N N N 0 2.535 -0.076 -2.16
14 H3 H H3 N N N 0 2.816 -1.445 -1.041
15 H4 H H4 N N N 0 0.27 -0.503 -2.118
16 H5 H H5 N N N 0 0.549 -1.873 -1.0
17 H6 H H6 N N N 0 1.059 1.962 0.794
18 H7 H H7 N N N 0 1.032 1.852 -1.007
19 H8 H H8 N N N 0 -1.859 -1.597 0.08
20 H9 H H9 N N N 0 -4.119 -1.199 0.055
21 H10 H H10 N N N 0 0.267 -0.25 2.174
22 H11 H H11 N N N 0 0.547 -1.741 1.223
23 H12 H H12 N N N 0 2.817 -1.309 1.187
24 H13 H H13 N N N 0 2.576 0.193 2.132



L5W : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O N O N sing 1.42 N N
2 N C N C sing 1.35 N N
3 O1 C O C doub 1.21 N N
4 C C1 C C sing 1.51 N N
5 C1 C6 C C sing 1.56 N N
6 C1 C7 C C sing 1.59 N N
7 C1 C2 C C sing 1.56 N N
8 C6 C5 C C sing 1.55 N N
9 C7 C4 C C sing 1.57 N N
10 C2 C3 C C sing 1.57 N N
11 C5 C4 C C sing 1.56 N N
12 C4 C3 C C sing 1.56 N N
13 C4 H1 C H sing 1.09 N N
14 C5 H2 C H sing 1.09 N N
15 C5 H3 C H sing 1.09 N N
16 C6 H4 C H sing 1.09 N N
17 C6 H5 C H sing 1.09 N N
18 C7 H6 C H sing 1.09 N N
19 C7 H7 C H sing 1.09 N N
20 N H8 N H sing 0.97 N N
21 O H9 O H sing 0.97 N N
22 C2 H10 C H sing 1.09 N N
23 C2 H11 C H sing 1.09 N N
24 C3 H12 C H sing 1.09 N N
25 C3 H13 C H sing 1.09 N N



L5W : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
L5W 6sc1 Open in New Window Bound ligand 1 1
L5W 7flg Open in New Window Bound ligand 1 1