Chemical Components in the PDB

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YG5 : Summary

Code

YG5

One-letter code

X

Molecule name

2-(1H-indazol-1-yl)-N,N-dimethylacetamide

Systematic names

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

Formula

C11 H13 N3 O

Formal charge

0

Molecular weight

203.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)C(=O)Cn1ncc2ccccc21
SMILES CACTVS 3.385 CN(C)C(=O)Cn1ncc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1c2ccccc2cn1
Canonical SMILES CACTVS 3.385 CN(C)C(=O)Cn1ncc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1c2ccccc2cn1

IUPAC InChI

InChI=1S/C11H13N3O/c1-13(2)11(15)8-14-10-6-4-3-5-9(10)7-12-14/h3-7H,8H2,1-2H3

IUPAC InChI key

AOLISVCNSODKGB-UHFFFAOYSA-N
YG5

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-27

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned



YG5 : Atoms of Molecule

Total Number of Atoms: 28
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 -2.361 -0.689 0.128
2 C13 C C2 N Y N 0 -2.637 2.047 -0.149
3 C15 C C3 N Y N 0 -1.273 0.094 -0.306
4 C01 C C4 N N N 0 4.105 0.614 1.204
5 N02 N N1 N N N 0 3.261 0.311 0.046
6 C03 C C5 N N N 0 3.809 0.421 -1.308
7 C04 C C6 N N N 0 1.98 -0.068 0.225
8 O05 O O1 N N N 0 1.526 -0.159 1.346
9 C06 C C7 N N N 0 1.112 -0.379 -0.967
10 N07 N N2 N Y N 0 -0.225 -0.765 -0.51
11 N08 N N3 N Y N 0 -0.637 -2.068 -0.212
12 C09 C C8 N Y N 0 -1.883 -2.068 0.167
13 C11 C C9 N Y N 0 -3.585 -0.076 0.414
14 C12 C C10 N Y N 0 -3.712 1.276 0.273
15 C14 C C11 N Y N 0 -1.434 1.471 -0.441
16 H131 H H1 N N N 0 -2.756 3.116 -0.255
17 H012 H H2 N N N 0 4.017 1.672 1.451
18 H011 H H3 N N N 0 3.782 0.014 2.056
19 H013 H H4 N N N 0 5.143 0.381 0.969
20 H032 H H5 N N N 0 4.242 -0.534 -1.604
21 H033 H H6 N N N 0 3.013 0.689 -2.002
22 H031 H H7 N N N 0 4.581 1.191 -1.326
23 H061 H H8 N N N 0 1.039 0.503 -1.603
24 H062 H H9 N N N 0 1.553 -1.2 -1.533
25 H091 H H10 N N N 0 -2.46 -2.933 0.457
26 H111 H H11 N N N 0 -4.426 -0.669 0.742
27 H121 H H12 N N N 0 -4.656 1.751 0.499
28 H141 H H13 N N N 0 -0.607 2.082 -0.774



YG5 : Chemical Bonds

Total Number of Bonds: 29
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 1.46 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 N08 N07 N N sing 1.4 N Y
8 C09 N08 C N doub 1.3 N Y
9 C10 C09 C C sing 1.46 N Y
10 C11 C10 C C doub 1.4 N Y
11 C12 C11 C C sing 1.37 N Y
12 C13 C12 C C doub 1.39 N Y
13 C14 C13 C C sing 1.37 N Y
14 C15 C14 C C doub 1.39 N Y
15 N07 C15 N C sing 1.37 N Y
16 C10 C15 C C sing 1.41 N Y
17 C13 H131 C H sing 1.08 N N
18 C01 H012 C H sing 1.09 N N
19 C01 H011 C H sing 1.09 N N
20 C01 H013 C H sing 1.09 N N
21 C03 H032 C H sing 1.09 N N
22 C03 H033 C H sing 1.09 N N
23 C03 H031 C H sing 1.09 N N
24 C06 H061 C H sing 1.09 N N
25 C06 H062 C H sing 1.09 N N
26 C09 H091 C H sing 1.08 N N
27 C11 H111 C H sing 1.08 N N
28 C12 H121 C H sing 1.08 N N
29 C14 H141 C H sing 1.08 N N



YG5 : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
YG5 7fsy Open in New Window Bound ligand 1 1
YG5 7g87 Open in New Window Bound ligand 1 1
YG5 7h3s Open in New Window Bound ligand 1 1
YG5 7h6q Open in New Window Bound ligand 3 1