Chemical Components in the PDB

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QHY : Summary

Code

QHY

One-letter code

X

Molecule name

1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

Formula

C21 H28 N6 O3

Formal charge

0

Molecular weight

412.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC
SMILES CACTVS 3.385 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O
Canonical SMILES CACTVS 3.385 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O

IUPAC InChI

InChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)

IUPAC InChI key

MFDIQEKYAZCUMU-UHFFFAOYSA-N
QHY

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-04

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned



QHY : Atoms of Molecule

Total Number of Atoms: 58
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 7.148 0.573 1.641
2 C5 C C2 N Y N 0 6.209 1.538 1.955
3 C6 C C3 N Y N 0 4.931 1.459 1.433
4 N1 N N1 N N N 0 0.624 1.207 -0.369
5 C7 C C4 N Y N 0 4.59 0.41 0.592
6 C8 C C5 N N N 0 2.294 0.233 1.133
7 N2 N N2 N Y N 0 -0.833 1.141 -2.21
8 C9 C C6 N N N 0 0.905 0.065 0.513
9 C10 C C7 N N N 0 1.626 1.303 -1.439
10 C11 C C8 N N N 0 3.016 1.47 -0.819
11 C12 C C9 N Y N 0 -0.651 1.127 -0.891
12 N3 N N3 N Y N 0 -3.097 0.971 -1.906
13 C13 C C10 N Y N 0 -2.053 1.064 -2.711
14 C14 C C11 N Y N 0 -2.923 0.955 -0.587
15 C15 C C12 N N N 0 -3.88 -0.288 1.16
16 N4 N N4 N Y N 0 -1.698 1.033 -0.079
17 N N N5 N N N 0 3.297 0.328 0.062
18 C C C13 N N N 0 5.676 -3.628 -1.763
19 O O O1 N N N 0 5.208 -1.593 -0.547
20 C1 C C14 N N N 0 6.23 -2.552 -0.827
21 C16 C C15 N N N 0 -5.03 -0.28 2.169
22 C17 C C16 N N N 0 -6.362 -0.353 1.418
23 C18 C C17 N N N 0 -6.456 0.825 0.444
24 C19 C C18 N N N 0 -5.264 0.785 -0.515
25 C2 C C19 N Y N 0 5.537 -0.562 0.276
26 C20 C C20 N N N 0 -6.437 -1.648 0.651
27 C3 C C21 N Y N 0 6.815 -0.476 0.803
28 N5 N N6 N N N 0 -4.014 0.859 0.253
29 O1 O O2 N N N 0 -7.523 -1.93 -0.086
30 O2 O O3 N N N 0 -5.52 -2.433 0.699
31 H1 H H1 N N N 0 8.147 0.641 2.048
32 H2 H H2 N N N 0 6.475 2.355 2.609
33 H3 H H3 N N N 0 4.2 2.214 1.68
34 H4 H H4 N N N 0 2.317 1.142 1.734
35 H5 H H5 N N N 0 2.517 -0.627 1.764
36 H6 H H6 N N N 0 0.156 0.024 1.304
37 H7 H H7 N N N 0 0.874 -0.857 -0.067
38 H8 H H8 N N N 0 1.604 0.394 -2.04
39 H9 H H9 N N N 0 1.404 2.163 -2.07
40 H10 H H10 N N N 0 3.764 1.512 -1.61
41 H11 H H11 N N N 0 3.046 2.393 -0.24
42 H12 H H12 N N N 0 -2.198 1.077 -3.781
43 H13 H H13 N N N 0 -2.93 -0.222 1.691
44 H14 H H14 N N N 0 -3.909 -1.213 0.584
45 H15 H H15 N N N 0 5.347 -3.166 -2.694
46 H16 H H16 N N N 0 6.456 -4.359 -1.977
47 H17 H H17 N N N 0 4.832 -4.126 -1.286
48 H18 H H18 N N N 0 6.559 -3.014 0.104
49 H19 H H19 N N N 0 7.074 -2.054 -1.304
50 H20 H H20 N N N 0 -4.939 -1.14 2.833
51 H21 H H21 N N N 0 -4.993 0.638 2.756
52 H22 H H22 N N N 0 -7.186 -0.303 2.13
53 H23 H H23 N N N 0 -7.383 0.755 -0.124
54 H24 H H24 N N N 0 -6.442 1.761 1.003
55 H25 H H25 N N N 0 -5.287 -0.145 -1.083
56 H26 H H26 N N N 0 -5.32 1.631 -1.2
57 H27 H H27 N N N 0 7.552 -1.225 0.557
58 H28 H H28 N N N 0 -7.525 -2.773 -0.561



QHY : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C20 O C doub 1.21 N N
2 O1 C20 O C sing 1.34 N N
3 C20 C17 C C sing 1.51 N N
4 C18 C17 C C sing 1.53 N N
5 C18 C19 C C sing 1.53 N N
6 C17 C16 C C sing 1.53 N N
7 C19 N5 C N sing 1.47 N N
8 C16 C15 C C sing 1.53 N N
9 N5 C15 N C sing 1.47 N N
10 N5 C14 N C sing 1.38 N N
11 N3 C14 N C doub 1.33 N Y
12 N3 C13 N C sing 1.32 N Y
13 C14 N4 C N sing 1.33 N Y
14 C13 N2 C N doub 1.32 N Y
15 N4 C12 N C doub 1.33 N Y
16 N2 C12 N C sing 1.33 N Y
17 C12 N1 C N sing 1.38 N N
18 N1 C10 N C sing 1.47 N N
19 N1 C9 N C sing 1.47 N N
20 C10 C11 C C sing 1.53 N N
21 C11 N C N sing 1.47 N N
22 C9 C8 C C sing 1.53 N N
23 C8 N C N sing 1.47 N N
24 N C7 N C sing 1.4 N N
25 C6 C7 C C doub 1.39 N Y
26 C6 C5 C C sing 1.38 N Y
27 C7 C2 C C sing 1.39 N Y
28 C5 C4 C C doub 1.38 N Y
29 O C2 O C sing 1.36 N N
30 O C1 O C sing 1.43 N N
31 C2 C3 C C doub 1.39 N Y
32 C C1 C C sing 1.53 N N
33 C4 C3 C C sing 1.38 N Y
34 C4 H1 C H sing 1.08 N N
35 C5 H2 C H sing 1.08 N N
36 C6 H3 C H sing 1.08 N N
37 C8 H4 C H sing 1.09 N N
38 C8 H5 C H sing 1.09 N N
39 C9 H6 C H sing 1.09 N N
40 C9 H7 C H sing 1.09 N N
41 C10 H8 C H sing 1.09 N N
42 C10 H9 C H sing 1.09 N N
43 C11 H10 C H sing 1.09 N N
44 C11 H11 C H sing 1.09 N N
45 C13 H12 C H sing 1.08 N N
46 C15 H13 C H sing 1.09 N N
47 C15 H14 C H sing 1.09 N N
48 C H15 C H sing 1.09 N N
49 C H16 C H sing 1.09 N N
50 C H17 C H sing 1.09 N N
51 C1 H18 C H sing 1.09 N N
52 C1 H19 C H sing 1.09 N N
53 C16 H20 C H sing 1.09 N N
54 C16 H21 C H sing 1.09 N N
55 C17 H22 C H sing 1.09 N N
56 C18 H23 C H sing 1.09 N N
57 C18 H24 C H sing 1.09 N N
58 C19 H25 C H sing 1.09 N N
59 C19 H26 C H sing 1.09 N N
60 C3 H27 C H sing 1.08 N N
61 O1 H28 O H sing 0.97 N N



QHY : Used in PDB Entries

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