Chemical Components in the PDB

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8LJ : Summary

Code

8LJ

One-letter code

P

Molecule name

(2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2,3-dihydro-1~{H}-pyrrole-2-carboxylic acid

Formula

C5 H7 N O2

Formal charge

0

Molecular weight

113.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C1NC=CC1
SMILES CACTVS 3.385 OC(=O)[CH]1CC=CN1
SMILES OpenEye OEToolkits 2.0.6 C1C=CNC1C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CC=CN1
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C=CN[C@@H]1C(=O)O

IUPAC InChI

InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1,3-4,6H,2H2,(H,7,8)/t4-/m0/s1

IUPAC InChI key

NXOIMAMHRHDCFR-BYPYZUCNSA-N
8LJ

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2017-02-13

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



8LJ : Atoms of Molecule

Total Number of Atoms: 15
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 1.299 -0.115 0.017
2 N N N N N N 0 -0.91 -0.931 -0.65
3 O O O N N N 0 1.363 -1.068 0.756
4 CA C CA S N N 0 -0.002 0.226 -0.662
5 CB C CB N N N 0 -0.764 1.301 0.138
6 CG C CG N N N 0 -2.056 0.617 0.526
7 CD C CD N N N 0 -2.055 -0.604 0.048
8 OXT O O1 N N Y 0 2.386 0.644 -0.196
9 HA H H5 N N N 0 0.177 0.561 -1.684
10 H6 H H2 N N N 0 -0.201 1.588 1.026
11 H3 H H3 N N N 0 -2.853 1.064 1.102
12 H4 H H4 N N N 0 -2.873 -1.294 0.194
13 HXT H H1 N N Y 0 3.197 0.388 0.265
14 H H H6 N N Y 0 -0.733 -1.788 -1.07
15 H7 H H7 N N N 0 -0.963 2.173 -0.486



8LJ : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CD CG C C doub 1.31 N N
2 CD N C N sing 1.38 N N
3 CG CB C C sing 1.51 N N
4 N CA N C sing 1.47 N N
5 CB CA C C sing 1.54 N N
6 CA C C C sing 1.51 N N
7 C O C O doub 1.21 N N
8 C OXT C O sing 1.34 N N
9 CA HA C H sing 1.09 N N
10 CB H6 C H sing 1.09 N N
11 CG H3 C H sing 1.08 N N
12 CD H4 C H sing 1.08 N N
13 OXT HXT O H sing 0.97 N N
14 N H N H sing 0.97 N N
15 CB H7 C H sing 1.09 N N



8LJ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
8LJ 5urt Open in New Window Polymer component 1 1
8LJ 5uru Open in New Window Polymer component 4 1
8LJ 6ghw Open in New Window Polymer component 6 2