Chemical Components in the PDB

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9FB : Summary

Code

9FB

One-letter code

X

Molecule name

(1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid

Formula

C6 H11 N O2

Formal charge

0

Molecular weight

129.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CC(C(C1)N)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H]1CCC[C@@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C[C@@H]([C@@H](C1)N)C(=O)O

IUPAC InChI

InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m0/s1

IUPAC InChI key

JWYOAMOZLZXDER-CRCLSJGQSA-N
9FB

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



9FB : 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 C C C64 N N N 0 1.353 -0.358 -0.001
2 O O O16 N N N 0 1.446 -0.713 1.15
3 C63 C C63 S N N 0 0.011 -0.37 -0.687
4 C66 C C66 N N N 0 -0.891 -1.457 -0.066
5 C62 C C62 N N N 0 -2.305 -0.825 -0.067
6 CA C C65 R N N 0 -0.706 0.974 -0.465
7 C61 C C61 N N N 0 -2.017 0.656 0.282
8 N N N13 N N N 0 0.135 1.865 0.346
9 OXT O O1 N N Y 0 2.443 0.051 -0.668
10 H1 H H1 N N N 0 0.138 -0.555 -1.753
11 H6 H H2 N N N 0 -0.876 -2.36 -0.677
12 H3 H H3 N N N 0 -0.572 -1.681 0.952
13 H4 H H4 N N N 0 -2.763 -0.907 -1.053
14 H5 H H5 N N N 0 -2.936 -1.288 0.691
15 HA H H6 N N N 0 -0.927 1.442 -1.425
16 H7 H H7 N N N 0 -2.824 1.296 -0.075
17 H8 H H8 N N N 0 -1.882 0.775 1.357
18 H H H9 N N N 0 -0.271 2.786 0.409
19 H2 H H10 N N Y 0 0.293 1.475 1.264
20 HXT H H12 N N Y 0 3.281 0.044 -0.186



9FB : 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 C61 CA C C sing 1.54 N N
2 C61 C62 C C sing 1.55 N N
3 N CA N C sing 1.47 N N
4 CA C63 C C sing 1.54 N N
5 C62 C66 C C sing 1.55 N N
6 C63 C66 C C sing 1.54 N N
7 C63 C C C sing 1.51 N N
8 O C O C doub 1.21 N N
9 C OXT C O sing 1.34 N N
10 C63 H1 C H sing 1.09 N N
11 C66 H6 C H sing 1.09 N N
12 C66 H3 C H sing 1.09 N N
13 C62 H4 C H sing 1.09 N N
14 C62 H5 C H sing 1.09 N N
15 CA HA C H sing 1.09 N N
16 C61 H7 C H sing 1.09 N N
17 C61 H8 C H sing 1.09 N N
18 N H N H sing 1.01 N N
19 N H2 N H sing 1.01 N N
20 OXT HXT O H sing 0.97 N N



9FB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9FB 7ad0 Open in New Window Polymer component 6 1