Chemical Components in the PDB

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LXQ : Summary

Code

LXQ

One-letter code

X

Molecule name

(3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid

Formula

C7 H11 N O3

Formal charge

0

Molecular weight

157.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N1CC[CH](C1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCC(C1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)N1CC[C@H](C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CC[C@H](C1)C(=O)O

IUPAC InChI

InChI=1S/C7H11NO3/c1-5(9)8-3-2-6(4-8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1

IUPAC InChI key

FEQQMBBBBFVNMN-ZCFIWIBFSA-N
LXQ

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-27

Last modified at

2020-07-24

Status

Released

Obsoleted

Not Assigned



LXQ : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 -2.463 -0.41 0.067
2 C03 C C2 N N N 0 -3.644 0.52 -0.045
3 C05 C C3 N N N 0 -0.853 1.505 -0.101
4 C06 C C4 N N N 0 0.688 1.591 -0.112
5 C07 C C5 R N N 0 1.112 0.164 -0.549
6 C08 C C6 N N N 0 2.486 -0.175 -0.03
7 C11 C C7 N N N 0 0.029 -0.706 0.137
8 N04 N N1 N N N 0 -1.21 0.086 0.037
9 O01 O O1 N N N 0 -2.641 -1.603 0.191
10 O09 O O2 N N N 0 3.031 -1.37 -0.303
11 O10 O O3 N N N 0 3.096 0.63 0.633
12 H1 H H1 N N N 0 -3.595 1.056 -0.993
13 H2 H H2 N N N 0 -4.567 -0.057 -0.002
14 H3 H H3 N N N 0 -3.623 1.235 0.777
15 H4 H H4 N N N 0 -1.249 2.071 0.743
16 H5 H H5 N N N 0 -1.255 1.9 -1.033
17 H6 H H6 N N N 0 1.028 2.332 -0.835
18 H7 H H7 N N N 0 1.069 1.818 0.884
19 H8 H H8 N N N 0 1.069 0.058 -1.633
20 H9 H H9 N N N 0 -0.083 -1.655 -0.388
21 H10 H H10 N N N 0 0.288 -0.88 1.181
22 H11 H H11 N N N 0 3.914 -1.542 0.052



LXQ : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O10 C08 O C doub 1.21 N N
2 C06 C05 C C sing 1.54 N N
3 C06 C07 C C sing 1.55 N N
4 C05 N04 C N sing 1.47 N N
5 C08 C07 C C sing 1.51 N N
6 C08 O09 C O sing 1.34 N N
7 C07 C11 C C sing 1.55 N N
8 N04 C11 N C sing 1.47 N N
9 N04 C02 N C sing 1.35 N N
10 O01 C02 O C doub 1.21 N N
11 C02 C03 C C sing 1.51 N N
12 C03 H1 C H sing 1.09 N N
13 C03 H2 C H sing 1.09 N N
14 C03 H3 C H sing 1.09 N N
15 C05 H4 C H sing 1.09 N N
16 C05 H5 C H sing 1.09 N N
17 C06 H6 C H sing 1.09 N N
18 C06 H7 C H sing 1.09 N N
19 C07 H8 C H sing 1.09 N N
20 C11 H9 C H sing 1.09 N N
21 C11 H10 C H sing 1.09 N N
22 O09 H11 O H sing 0.97 N N



LXQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LXQ 6sxx Open in New Window Bound ligand 2 1