Chemical Components in the PDB

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YDG : Summary

Code

YDG

One-letter code

X

Molecule name

N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N},~{N}-dimethyl-2-pyrazol-1-yl-ethanamide

Formula

C7 H11 N3 O

Formal charge

0

Molecular weight

153.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cn1cccn1)N(C)C
SMILES CACTVS 3.385 CN(C)C(=O)Cn1cccn1
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1cccn1
Canonical SMILES CACTVS 3.385 CN(C)C(=O)Cn1cccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1cccn1

IUPAC InChI

InChI=1S/C7H11N3O/c1-9(2)7(11)6-10-5-3-4-8-10/h3-5H,6H2,1-2H3

IUPAC InChI key

HTIDWWCOZGRQRN-UHFFFAOYSA-N
YDG

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

2023-01-25

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned



YDG : 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 C10 C C1 N Y N 0 3.034 0.798 -0.417
2 C01 C C2 N N N 0 -3.363 1.034 0.305
3 N02 N N1 N N N 0 -2.422 -0.049 0.009
4 C03 C C3 N N N 0 -2.924 -1.38 -0.344
5 C04 C C4 N N N 0 -1.095 0.178 0.062
6 O05 O O1 N N N 0 -0.679 1.279 0.355
7 C06 C C5 N N N 0 -0.127 -0.937 -0.242
8 N07 N N2 N Y N 0 1.245 -0.44 -0.116
9 C08 C C6 N Y N 0 2.214 -0.97 0.658
10 C09 C C7 N Y N 0 3.329 -0.221 0.495
11 N11 N N3 N Y N 0 1.785 0.668 -0.784
12 H101 H H1 N N N 0 3.717 1.562 -0.755
13 H012 H H2 N N N 0 -3.591 1.037 1.371
14 H011 H H3 N N N 0 -2.917 1.989 0.026
15 H013 H H4 N N N 0 -4.281 0.883 -0.262
16 H032 H H5 N N N 0 -3.055 -1.443 -1.424
17 H033 H H6 N N N 0 -2.21 -2.136 -0.019
18 H031 H H7 N N N 0 -3.882 -1.549 0.148
19 H061 H H8 N N N 0 -0.283 -1.755 0.461
20 H062 H H9 N N N 0 -0.293 -1.294 -1.258
21 H081 H H10 N N N 0 2.117 -1.836 1.296
22 H091 H H11 N N N 0 4.28 -0.381 0.983



YDG : 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 N02 C01 N C sing 1.46 N N
2 C03 N02 C N sing 1.47 N N
3 C04 N02 C N sing 1.35 N N
4 O05 C04 O C doub 1.21 N N
5 C06 C04 C C sing 1.51 N N
6 N07 C06 N C sing 1.46 N N
7 C08 N07 C N sing 1.35 N Y
8 C09 C08 C C doub 1.35 N Y
9 C10 C09 C C sing 1.4 N Y
10 N11 C10 N C doub 1.31 N Y
11 N07 N11 N N sing 1.4 N Y
12 C10 H101 C H sing 1.08 N N
13 C01 H012 C H sing 1.09 N N
14 C01 H011 C H sing 1.09 N N
15 C01 H013 C H sing 1.09 N N
16 C03 H032 C H sing 1.09 N N
17 C03 H033 C H sing 1.09 N N
18 C03 H031 C H sing 1.09 N N
19 C06 H061 C H sing 1.09 N N
20 C06 H062 C H sing 1.09 N N
21 C08 H081 C H sing 1.08 N N
22 C09 H091 C H sing 1.08 N N



YDG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
YDG 7fsn Open in New Window Bound ligand 1 1