Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L4Z : Summary

Code

L4Z

One-letter code

X

Molecule name

(2,5-dimethylpyrazol-3-yl)methylcarbamic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2,5-dimethylpyrazol-3-yl)methylcarbamic acid

Formula

C7 H11 N3 O2

Formal charge

0

Molecular weight

169.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(C)cc1CNC(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n(n1)C)CNC(=O)O
Canonical SMILES CACTVS 3.385 Cn1nc(C)cc1CNC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n(n1)C)CNC(=O)O

IUPAC InChI

InChI=1S/C7H11N3O2/c1-5-3-6(10(2)9-5)4-8-7(11)12/h3,8H,4H2,1-2H3,(H,11,12)

IUPAC InChI key

GIQHHEQBVBVTAS-UHFFFAOYSA-N
L4Z

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-22

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned



L4Z : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 2.77 0.595 -0.098
2 C2 C C2 N Y N 0 1.54 1.062 0.377
3 C3 C C3 N Y N 0 0.687 0.013 0.424
4 C4 C C4 N N N 0 -0.751 0.056 0.874
5 C5 C C5 N N N 0 -2.96 0.284 -0.129
6 C6 C C6 N N N 0 0.806 -2.434 -0.118
7 N1 N N1 N Y N 0 1.353 -1.079 -0.007
8 N N N2 N N N 0 -1.623 0.219 -0.291
9 C C C7 N N N 0 4.01 1.426 -0.308
10 O O O1 N N N 0 -3.441 0.207 0.985
11 N2 N N3 N Y N 0 2.661 -0.689 -0.323
12 O1 O O2 N N N 0 -3.762 0.433 -1.2
13 H1 H H1 N N N 0 1.312 2.079 0.658
14 H2 H H2 N N N 0 -0.999 -0.873 1.387
15 H3 H H3 N N N 0 -0.893 0.896 1.554
16 H4 H H4 N N N 0 0.374 -2.571 -1.109
17 H5 H H5 N N N 0 1.604 -3.161 0.034
18 H6 H H6 N N N 0 0.034 -2.577 0.638
19 H7 H H7 N N N 0 -1.239 0.28 -1.18
20 H8 H H8 N N N 0 4.605 1.428 0.605
21 H9 H H9 N N N 0 4.596 1.004 -1.124
22 H10 H H10 N N N 0 3.724 2.448 -0.557
23 H11 H H11 N N N 0 -4.713 0.474 -1.033



L4Z : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 N1 C N sing 1.47 N N
2 N2 N1 N N sing 1.4 N Y
3 N2 C1 N C doub 1.31 N Y
4 N1 C3 N C sing 1.35 N Y
5 C C1 C C sing 1.51 N N
6 C1 C2 C C sing 1.4 N Y
7 C3 C2 C C doub 1.35 N Y
8 C3 C4 C C sing 1.51 N N
9 O C5 O C doub 1.22 N N
10 C5 O1 C O sing 1.35 N N
11 C5 N C N sing 1.35 N N
12 C4 N C N sing 1.46 N N
13 C2 H1 C H sing 1.08 N N
14 C4 H2 C H sing 1.09 N N
15 C4 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 C6 H6 C H sing 1.09 N N
19 N H7 N H sing 0.97 N N
20 C H8 C H sing 1.09 N N
21 C H9 C H sing 1.09 N N
22 C H10 C H sing 1.09 N N
23 O1 H11 O H sing 0.97 N N



L4Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L4Z 6sbk Open in New Window Bound ligand 1 1