Chemical Components in the PDB

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EOG : Summary

Code

EOG

One-letter code

X

Molecule name

1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 2.0.6 1-(2-chlorophenyl)-~{N},4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Formula

C18 H14 Cl N5 O

Formal charge

0

Molecular weight

351.79 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
SMILES CACTVS 3.385 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl
Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl

IUPAC InChI

InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)

IUPAC InChI key

GUTVZXOGCBCORY-UHFFFAOYSA-N
EOG

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-24

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned



EOG : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 0.704 2.536 -0.034
2 C5 C C2 N Y N 0 0.468 1.158 0.136
3 C6 C C3 N Y N 0 -0.831 0.678 0.152
4 C7 C C4 N N N 0 -3.284 1.055 0.014
5 C17 C C5 N Y N 0 0.6 -2.03 0.553
6 C20 C C6 N Y N 0 -1.441 -3.895 0.72
7 C21 C C7 N Y N 0 -0.888 -3.588 -0.511
8 C22 C C8 N Y N 0 0.129 -2.659 -0.602
9 C24 C C9 N N N 0 -5.692 1.407 -0.118
10 C19 C C10 N Y N 0 -0.975 -3.279 1.868
11 C18 C C11 N Y N 0 0.042 -2.349 1.792
12 C2 C C12 N Y N 0 -1.655 2.931 -0.176
13 C3 C C13 N Y N 0 -0.381 3.412 -0.187
14 C1 C C14 N Y N 0 -1.897 1.562 -0.002
15 C16 C C15 N Y N 0 1.69 -1.035 0.465
16 C12 C C16 N Y N 0 2.82 0.826 0.265
17 C11 C C17 N Y N 0 2.996 2.217 0.097
18 C25 C C18 N N N 0 4.388 2.794 0.08
19 N15 N N1 N Y N 0 2.986 -1.282 0.544
20 N14 N N2 N Y N 0 3.651 -0.187 0.425
21 N10 N N3 N Y N 0 1.968 3.011 -0.044
22 N13 N N4 N Y N 0 1.546 0.305 0.286
23 N8 N N5 N N N 0 -4.316 1.91 -0.134
24 O9 O O1 N N N 0 -3.495 -0.133 0.161
25 CL3 CL CL1 N N N 0 0.821 -2.274 -2.147
26 H1 H H1 N N N 0 -1.017 -0.378 0.281
27 H5 H H5 N N N 0 -5.889 0.918 0.836
28 H2 H H2 N N N 0 -2.236 -4.622 0.785
29 H3 H H3 N N N 0 -1.257 -4.073 -1.403
30 H4 H H4 N N N 0 -5.825 0.69 -0.928
31 H6 H H6 N N N 0 -6.384 2.238 -0.251
32 H7 H H7 N N N 0 -1.411 -3.524 2.825
33 H8 H H8 N N N 0 0.404 -1.87 2.689
34 H9 H H9 N N N 0 -2.486 3.612 -0.294
35 H10 H H10 N N N 0 -0.205 4.47 -0.314
36 H11 H H11 N N N 0 4.765 2.805 -0.943
37 H12 H H12 N N N 0 4.365 3.812 0.469
38 H13 H H13 N N N 0 5.043 2.182 0.701
39 H14 H H14 N N N 0 -4.147 2.858 -0.25



EOG : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 C19 C C doub 1.38 N Y
2 C20 C21 C C sing 1.38 N Y
3 C19 C18 C C sing 1.38 N Y
4 C21 C22 C C doub 1.38 N Y
5 C18 C17 C C doub 1.4 N Y
6 O9 C7 O C doub 1.22 N N
7 C22 C17 C C sing 1.4 N Y
8 C22 CL3 C CL sing 1.74 N N
9 C24 N8 C N sing 1.47 N N
10 C17 C16 C C sing 1.48 N N
11 C7 N8 C N sing 1.35 N N
12 C7 C1 C C sing 1.48 N N
13 C16 N15 C N doub 1.32 N Y
14 C16 N13 C N sing 1.36 N Y
15 C6 C1 C C doub 1.39 N Y
16 C6 C5 C C sing 1.38 N Y
17 C1 C2 C C sing 1.4 N Y
18 N15 N14 N N sing 1.29 N Y
19 N13 C5 N C sing 1.38 N Y
20 N13 C12 N C sing 1.38 N Y
21 C5 C4 C C doub 1.41 N Y
22 C2 C3 C C doub 1.36 N Y
23 N14 C12 N C doub 1.32 N Y
24 C12 C11 C C sing 1.41 N Y
25 C4 C3 C C sing 1.4 N Y
26 C4 N10 C N sing 1.35 N Y
27 C11 N10 C N doub 1.31 N Y
28 C11 C25 C C sing 1.51 N N
29 C6 H1 C H sing 1.08 N N
30 C20 H2 C H sing 1.08 N N
31 C21 H3 C H sing 1.08 N N
32 C24 H4 C H sing 1.09 N N
33 C24 H5 C H sing 1.09 N N
34 C24 H6 C H sing 1.09 N N
35 C19 H7 C H sing 1.08 N N
36 C18 H8 C H sing 1.08 N N
37 C2 H9 C H sing 1.08 N N
38 C3 H10 C H sing 1.08 N N
39 C25 H11 C H sing 1.09 N N
40 C25 H12 C H sing 1.09 N N
41 C25 H13 C H sing 1.09 N N
42 N8 H14 N H sing 0.97 N N



EOG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EOG 6c7e Open in New Window Bound ligand 4 1