Chemical Components in the PDB

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LDS : Summary

Code

LDS

One-letter code

X

Molecule name

N-(4-ethoxyphenyl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-ethoxyphenyl)pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(4-ethoxyphenyl)pyrazine-2-carboxamide

Formula

C13 H13 N3 O2

Formal charge

0

Molecular weight

243.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2ccnc(C(Nc1ccc(cc1)OCC)=O)c2
SMILES CACTVS 3.385 CCOc1ccc(NC(=O)c2cnccn2)cc1
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)NC(=O)c2cnccn2
Canonical SMILES CACTVS 3.385 CCOc1ccc(NC(=O)c2cnccn2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)NC(=O)c2cnccn2

IUPAC InChI

InChI=1S/C13H13N3O2/c1-2-18-11-5-3-10(4-6-11)16-13(17)12-9-14-7-8-15-12/h3-9H,2H2,1H3,(H,16,17)

IUPAC InChI key

QLRHMFFHGZFFID-UHFFFAOYSA-N
LDS

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned



LDS : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -5.324 0.8 0.402
2 C4 C C1 N Y N 0 1.479 -1.296 0.143
3 N N N2 N N N 0 -0.778 -0.567 -0.313
4 C5 C C2 N Y N 0 0.595 -0.301 -0.253
5 C6 C C3 N Y N 0 1.074 0.959 -0.59
6 C7 C C4 N Y N 0 2.429 1.22 -0.53
7 C8 C C5 N N N 0 -1.666 0.396 0.006
8 C10 C C6 N Y N 0 -4.033 1.081 0.371
9 C C C7 N N N 0 6.95 -0.111 0.341
10 O O O1 N N N 0 4.645 0.483 -0.078
11 C1 C C8 N N N 0 5.496 -0.587 0.337
12 C11 C C9 N Y N 0 -5.742 -0.422 0.121
13 C12 C C10 N Y N 0 -4.829 -1.414 -0.207
14 C2 C C11 N Y N 0 3.311 0.225 -0.135
15 C3 C C12 N Y N 0 2.833 -1.033 0.201
16 C9 C C13 N Y N 0 -3.113 0.086 0.041
17 N2 N N3 N Y N 0 -3.54 -1.142 -0.24
18 O1 O O2 N N N 0 -1.278 1.519 0.264
19 H1 H H1 N N N 0 1.107 -2.274 0.409
20 H2 H H2 N N N 0 0.388 1.733 -0.898
21 H3 H H3 N N N 0 2.802 2.199 -0.792
22 H4 H H4 N N N 0 -3.691 2.079 0.601
23 H5 H H5 N N N 0 -1.091 -1.444 -0.585
24 H6 H H6 N N N 0 7.056 0.726 1.031
25 H7 H H7 N N N 0 7.598 -0.928 0.658
26 H8 H H8 N N N 0 7.23 0.207 -0.663
27 H9 H H9 N N N 0 5.389 -1.424 -0.353
28 H10 H H10 N N N 0 5.215 -0.906 1.341
29 H11 H H11 N N N 0 -6.797 -0.649 0.147
30 H12 H H12 N N N 0 -5.175 -2.411 -0.435
31 H13 H H13 N N N 0 3.52 -1.806 0.513



LDS : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C8 O C doub 1.22 N N
2 N1 C11 N C doub 1.32 N Y
3 N1 C10 N C sing 1.32 N Y
4 C11 C12 C C sing 1.39 N Y
5 C10 C9 C C doub 1.39 N Y
6 C8 C9 C C sing 1.48 N N
7 C8 N C N sing 1.35 N N
8 C9 N2 C N sing 1.33 N Y
9 C12 N2 C N doub 1.32 N Y
10 N C5 N C sing 1.4 N N
11 C5 C4 C C doub 1.39 N Y
12 C5 C6 C C sing 1.39 N Y
13 C4 C3 C C sing 1.38 N Y
14 C6 C7 C C doub 1.38 N Y
15 C3 C2 C C doub 1.39 N Y
16 C7 C2 C C sing 1.39 N Y
17 C2 O C O sing 1.36 N N
18 O C1 O C sing 1.43 N N
19 C C1 C C sing 1.53 N N
20 C4 H1 C H sing 1.08 N N
21 C6 H2 C H sing 1.08 N N
22 C7 H3 C H sing 1.08 N N
23 C10 H4 C H sing 1.08 N N
24 N H5 N H sing 0.97 N N
25 C H6 C H sing 1.09 N N
26 C H7 C H sing 1.09 N N
27 C H8 C H sing 1.09 N N
28 C1 H9 C H sing 1.09 N N
29 C1 H10 C H sing 1.09 N N
30 C11 H11 C H sing 1.08 N N
31 C12 H12 C H sing 1.08 N N
32 C3 H13 C H sing 1.08 N N



LDS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LDS 5qon Open in New Window Bound ligand 1 1