Chemical Components in the PDB

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AC5 : Summary

Code

AC5

One-letter code

X

Molecule name

1-AMINOCYCLOPENTANECARBOXYLIC ACID

Synonyms

CYCLO-LEUCINE

Systematic names

ProgramVersionName
ACDLabs 12.01 1-aminocyclopentanecarboxylic acid
OpenEye OEToolkits 1.7.2 1-azanylcyclopentane-1-carboxylic acid

Formula

C6 H11 N O2

Formal charge

0

Molecular weight

129.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(N)CCCC1
SMILES CACTVS 3.370 NC1(CCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 C1CCC(C1)(C(=O)O)N
Canonical SMILES CACTVS 3.370 NC1(CCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C1CCC(C1)(C(=O)O)N

IUPAC InChI

InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

IUPAC InChI key

NILQLFBWTXNUOE-UHFFFAOYSA-N
AC5

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



AC5 : 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 C N N N 0 1.412 -0.26 -0.088
2 CA C CA N N N 0 0.013 0.227 0.191
3 CB1 C CB1 N N N 0 -0.827 -0.89 0.845
4 CB2 C CB2 N N N 0 -0.727 0.537 -1.133
5 CG1 C CG1 N N N 0 -2.247 -0.77 0.263
6 CG2 C CG2 N N N 0 -2.218 0.419 -0.728
7 H H H N N N 0 0.569 2.162 0.619
8 HB11 H HB11 N N N 0 -0.405 -1.865 0.602
9 HB12 H HB12 N N N 0 -0.853 -0.753 1.926
10 HB21 H HB21 N N N 0 -0.499 1.547 -1.476
11 HB22 H HB22 N N N 0 -0.476 -0.197 -1.898
12 HG11 H HG11 N N N 0 -2.514 -1.687 -0.262
13 HG12 H HG12 N N N 0 -2.962 -0.575 1.062
14 HG21 H HG21 N N N 0 -2.553 1.333 -0.237
15 HG22 H HG22 N N N 0 -2.835 0.205 -1.6
16 HN2 H HN2 N N Y 0 -0.887 1.718 1.289
17 HXT H HXT N N Y 0 3.297 0.261 -0.387
18 N N N N N N 0 0.046 1.416 1.053
19 O O O N N N 0 1.628 -1.443 -0.204
20 OXT O OXT N N Y 0 2.417 0.621 -0.208



AC5 : 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 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N HN2 N H sing 1.01 N N
4 O C O C doub 1.21 N N
5 CA C C C sing 1.51 N N
6 CA CB1 C C sing 1.54 N N
7 CA CB2 C C sing 1.55 N N
8 C OXT C O sing 1.34 N N
9 CB1 CG1 C C sing 1.54 N N
10 CB1 HB11 C H sing 1.09 N N
11 CB1 HB12 C H sing 1.09 N N
12 CB2 CG2 C C sing 1.55 N N
13 CB2 HB21 C H sing 1.09 N N
14 CB2 HB22 C H sing 1.09 N N
15 OXT HXT O H sing 0.97 N N
16 CG1 CG2 C C sing 1.55 N N
17 CG1 HG11 C H sing 1.09 N N
18 CG1 HG12 C H sing 1.09 N N
19 CG2 HG21 C H sing 1.09 N N
20 CG2 HG22 C H sing 1.09 N N



AC5 : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
AC5 1y1m Open in New Window Bound ligand 2 1
AC5 3s8n Open in New Window Polymer component 1 1
AC5 4gm3 Open in New Window Polymer component 8 1
AC5 4gm8 Open in New Window Polymer component 4 1
AC5 6fce Open in New Window Polymer component 1 1
AC5 6fj3 Open in New Window Polymer component 1 1