Chemical Components in the PDB

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KRD : Summary

Code

KRD

One-letter code

X

Molecule name

2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
OpenEye OEToolkits 2.0.6 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanamide

Formula

C19 H18 Cl N5 O

Formal charge

0

Molecular weight

367.832 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)c2nc(nc(n2)Nc3ccc(cc3)CC(N)=O)CC
SMILES CACTVS 3.385 CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.6 CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C19H18ClN5O/c1-2-17-23-18(13-4-3-5-14(20)11-13)25-19(24-17)22-15-8-6-12(7-9-15)10-16(21)26/h3-9,11H,2,10H2,1H3,(H2,21,26)(H,22,23,24,25)

IUPAC InChI key

GVEYRZKCFLDNIU-UHFFFAOYSA-N
KRD

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-09

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned



KRD : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL CL CL1 N N N 0 0.133 4.401 0.164
2 C17 C C1 N Y N 0 1.541 3.39 0.057
3 C16 C C2 N Y N 0 2.793 3.962 -0.086
4 C15 C C3 N Y N 0 3.919 3.162 -0.172
5 C14 C C4 N Y N 0 3.799 1.788 -0.115
6 C18 C C5 N Y N 0 1.41 2.016 0.121
7 C13 C C6 N Y N 0 2.54 1.206 0.029
8 C3 C C7 N Y N 0 2.406 -0.269 0.097
9 N N N1 N Y N 0 3.487 -1.041 0.009
10 N1 N N2 N Y N 0 1.207 -0.822 0.251
11 C4 C C8 N Y N 0 1.093 -2.144 0.317
12 N2 N N3 N Y N 0 2.178 -2.909 0.228
13 C2 C C9 N Y N 0 3.368 -2.356 0.069
14 C1 C C10 N N N 0 4.594 -3.227 -0.032
15 C C C11 N N N 0 4.847 -3.584 -1.497
16 N3 N N4 N N N 0 -0.15 -2.723 0.483
17 C5 C C12 N Y N 0 -1.3 -1.929 0.459
18 C10 C C13 N Y N 0 -1.391 -0.862 -0.426
19 C9 C C14 N Y N 0 -2.529 -0.08 -0.447
20 C8 C C15 N Y N 0 -3.577 -0.357 0.411
21 C7 C C16 N Y N 0 -3.49 -1.418 1.293
22 C6 C C17 N Y N 0 -2.357 -2.209 1.316
23 C11 C C18 N N N 0 -4.817 0.499 0.385
24 C12 C C19 N N N 0 -5.803 -0.075 -0.6
25 O O O1 N N N 0 -5.526 -1.079 -1.22
26 N4 N N5 N N N 0 -6.992 0.529 -0.792
27 H1 H H1 N N N 0 2.892 5.036 -0.131
28 H2 H H2 N N N 0 4.893 3.613 -0.283
29 H3 H H3 N N N 0 4.678 1.165 -0.183
30 H4 H H4 N N N 0 0.432 1.571 0.233
31 H5 H H5 N N N 0 5.455 -2.689 0.365
32 H6 H H6 N N N 0 4.439 -4.14 0.544
33 H7 H H7 N N N 0 3.986 -4.122 -1.894
34 H8 H H8 N N N 0 5.001 -2.671 -2.072
35 H9 H H9 N N N 0 5.733 -4.214 -1.57
36 H10 H H10 N N N 0 -0.225 -3.681 0.617
37 H11 H H11 N N N 0 -0.573 -0.645 -1.097
38 H12 H H12 N N N 0 -2.6 0.75 -1.135
39 H13 H H13 N N N 0 -4.312 -1.635 1.959
40 H14 H H14 N N N 0 -2.29 -3.037 2.005
41 H15 H H15 N N N 0 -5.266 0.519 1.378
42 H16 H H16 N N N 0 -4.552 1.513 0.086
43 H17 H H17 N N N 0 -7.214 1.333 -0.297
44 H18 H H18 N N N 0 -7.627 0.16 -1.426



KRD : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C8 C C sing 1.51 N N
2 C11 C12 C C sing 1.51 N N
3 C7 C6 C C doub 1.38 N Y
4 C7 C8 C C sing 1.38 N Y
5 O C12 O C doub 1.21 N N
6 C6 C5 C C sing 1.39 N Y
7 C8 C9 C C doub 1.38 N Y
8 C12 N4 C N sing 1.35 N N
9 C5 N3 C N sing 1.4 N N
10 C5 C10 C C doub 1.39 N Y
11 C9 C10 C C sing 1.38 N Y
12 N3 C4 N C sing 1.38 N N
13 C4 N2 C N doub 1.33 N Y
14 C4 N1 C N sing 1.33 N Y
15 N2 C2 N C sing 1.32 N Y
16 N1 C3 N C doub 1.33 N Y
17 C2 C1 C C sing 1.51 N N
18 C2 N C N doub 1.32 N Y
19 C1 C C C sing 1.53 N N
20 C3 N C N sing 1.33 N Y
21 C3 C13 C C sing 1.48 N N
22 C18 C13 C C doub 1.39 N Y
23 C18 C17 C C sing 1.38 N Y
24 C13 C14 C C sing 1.39 N Y
25 CL C17 CL C sing 1.74 N N
26 C17 C16 C C doub 1.38 N Y
27 C14 C15 C C doub 1.38 N Y
28 C16 C15 C C sing 1.38 N Y
29 C16 H1 C H sing 1.08 N N
30 C15 H2 C H sing 1.08 N N
31 C14 H3 C H sing 1.08 N N
32 C18 H4 C H sing 1.08 N N
33 C1 H5 C H sing 1.09 N N
34 C1 H6 C H sing 1.09 N N
35 C H7 C H sing 1.09 N N
36 C H8 C H sing 1.09 N N
37 C H9 C H sing 1.09 N N
38 N3 H10 N H sing 0.97 N N
39 C10 H11 C H sing 1.08 N N
40 C9 H12 C H sing 1.08 N N
41 C7 H13 C H sing 1.08 N N
42 C6 H14 C H sing 1.08 N N
43 C11 H15 C H sing 1.09 N N
44 C11 H16 C H sing 1.09 N N
45 N4 H17 N H sing 0.97 N N
46 N4 H18 N H sing 0.97 N N



KRD : Used in PDB Entries

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