Chemical Components in the PDB

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HO5 : Summary

Code

HO5

One-letter code

X

Molecule name

3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Formula

C25 H23 F3 N8 O2

Formal charge

0

Molecular weight

524.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2nc(nc(n2)N3CC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C25H23F3N8O2/c1-15-5-6-16(21(38)30-18-4-2-3-17(12-18)25(26,27)28)11-20(15)31-22-32-23(35-9-7-19(37)13-35)34-24(33-22)36-10-8-29-14-36/h2-6,8,10-12,14,19,37H,7,9,13H2,1H3,(H,30,38)(H,31,32,33,34)/t19-/m0/s1

IUPAC InChI key

IOGRLXUUAIVKHX-IBGZPJMESA-N
HO5

wwPDB Information

Atom count

61 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-14

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned



HO5 : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N Y N 0 -0.356 4.204 -0.753
2 CAB C C2 N Y N 0 0.982 3.882 -0.621
3 CAC C C3 N Y N 0 1.357 2.632 -0.145
4 CAD C C4 N Y N 0 0.387 1.702 0.199
5 CAE C C5 N Y N 0 -0.962 2.027 0.066
6 CAF C C6 N Y N 0 -1.328 3.286 -0.414
7 CAG C C7 N N N 0 -2.002 1.041 0.43
8 CAJ C C8 N Y N 0 -4.291 0.433 0.644
9 CAK C C9 N Y N 0 -5.504 0.354 -0.028
10 CAL C C10 N Y N 0 -6.478 -0.523 0.408
11 CAM C C11 N Y N 0 -6.246 -1.321 1.514
12 CAN C C12 N Y N 0 -5.04 -1.243 2.186
13 CAO C C13 N Y N 0 -4.062 -0.37 1.754
14 CAP C C14 N N N 0 2.037 4.891 -0.994
15 CAR C C15 N Y N 0 3.115 0.99 -0.044
16 CAT C C16 N Y N 0 2.627 -1.235 -0.371
17 CAV C C17 N Y N 0 4.768 -0.596 0.18
18 CAZ C C18 N Y N 0 1.935 -3.577 -0.655
19 CBB C C19 N Y N 0 -0.117 -3.281 -1.26
20 CBC C C20 N Y N 0 0.401 -2.056 -1.056
21 CBD C C21 N N N 0 6.735 -1.513 -0.752
22 CBE C C22 N N N 0 8.247 -1.323 -0.503
23 CBF C C23 S N N 0 8.345 -0.136 0.478
24 CBG C C24 N N N 0 6.885 0.29 0.739
25 CBI C C25 N N N 0 -7.794 -0.61 -0.321
26 FBJ F F1 N N N 0 -7.705 -1.577 -1.328
27 FBK F F2 N N N 0 -8.803 -0.967 0.58
28 FBL F F3 N N N 0 -8.094 0.631 -0.891
29 NAH N N1 N N N 0 -3.301 1.316 0.201
30 NAQ N N2 N N N 0 2.712 2.311 -0.013
31 NAS N N3 N Y N 0 2.238 0.034 -0.336
32 NAU N N4 N Y N 0 3.891 -1.55 -0.116
33 NAW N N5 N Y N 0 4.381 0.675 0.211
34 NAX N N6 N Y N 0 1.708 -2.236 -0.676
35 NAY N N7 N N N 0 6.082 -0.924 0.445
36 NBA N N8 N Y N 0 0.838 -4.189 -1.005
37 OAI O O1 N N N 0 -1.685 -0.019 0.935
38 OBH O O2 N N N 0 8.967 -0.55 1.697
39 H1 H H1 N N N 0 -0.641 5.18 -1.119
40 H2 H H2 N N N 0 0.677 0.729 0.569
41 H3 H H3 N N N 0 -2.372 3.543 -0.514
42 H4 H H4 N N N 0 -5.685 0.977 -0.892
43 H5 H H5 N N N 0 -7.01 -2.005 1.853
44 H6 H H6 N N N 0 -4.863 -1.867 3.049
45 H7 H H7 N N N 0 -3.12 -0.31 2.279
46 H8 H H8 N N N 0 2.284 5.498 -0.123
47 H9 H H9 N N N 0 2.931 4.371 -1.339
48 H10 H H10 N N N 0 1.661 5.534 -1.79
49 H11 H H11 N N N 0 2.868 -4.055 -0.395
50 H12 H H12 N N N 0 -1.129 -3.497 -1.569
51 H13 H H13 N N N 0 -0.113 -1.113 -1.17
52 H14 H H14 N N N 0 6.429 -0.982 -1.653
53 H15 H H15 N N N 0 6.494 -2.573 -0.836
54 H16 H H16 N N N 0 8.673 -2.221 -0.055
55 H17 H H17 N N N 0 8.758 -1.088 -1.436
56 H18 H H18 N N N 0 8.906 0.682 0.027
57 H19 H H19 N N N 0 6.756 0.589 1.78
58 H20 H H20 N N N 0 6.602 1.104 0.072
59 H21 H H21 N N N 0 -3.55 2.126 -0.271
60 H22 H H22 N N N 0 3.368 3.016 0.101
61 H23 H H23 N N N 0 9.056 0.156 2.352



HO5 : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NBA CBB N C sing 1.34 N Y
2 NBA CAZ N C doub 1.3 N Y
3 CBB CBC C C doub 1.35 N Y
4 CAZ NAX C N sing 1.36 N Y
5 CBC NAX C N sing 1.37 N Y
6 NAX CAT N C sing 1.39 N N
7 CAT NAS C N doub 1.33 N Y
8 CAT NAU C N sing 1.33 N Y
9 NAS CAR N C sing 1.33 N Y
10 NAU CAV N C doub 1.33 N Y
11 NAQ CAR N C sing 1.38 N N
12 NAQ CAC N C sing 1.4 N N
13 CAR NAW C N doub 1.33 N Y
14 CAP CAB C C sing 1.51 N N
15 CAC CAB C C doub 1.39 N Y
16 CAC CAD C C sing 1.39 N Y
17 CAV NAW C N sing 1.33 N Y
18 CAV NAY C N sing 1.38 N N
19 CAB CAA C C sing 1.38 N Y
20 CAD CAE C C doub 1.39 N Y
21 CBG NAY C N sing 1.48 N N
22 CBG CBF C C sing 1.54 N N
23 NAY CBD N C sing 1.49 N N
24 CAA CAF C C doub 1.38 N Y
25 CAE CAF C C sing 1.4 N Y
26 CAE CAG C C sing 1.48 N N
27 OAI CAG O C doub 1.22 N N
28 FBK CBI F C sing 1.4 N N
29 CBD CBE C C sing 1.54 N N
30 CAG NAH C N sing 1.35 N N
31 CBF CBE C C sing 1.54 N N
32 CBF OBH C O sing 1.43 N N
33 CAK CAJ C C doub 1.39 N Y
34 CAK CAL C C sing 1.38 N Y
35 NAH CAJ N C sing 1.4 N N
36 CBI FBJ C F sing 1.4 N N
37 CBI CAL C C sing 1.51 N N
38 CBI FBL C F sing 1.4 N N
39 CAJ CAO C C sing 1.39 N Y
40 CAL CAM C C doub 1.38 N Y
41 CAO CAN C C doub 1.38 N Y
42 CAM CAN C C sing 1.38 N Y
43 CAA H1 C H sing 1.08 N N
44 CAD H2 C H sing 1.08 N N
45 CAF H3 C H sing 1.08 N N
46 CAK H4 C H sing 1.08 N N
47 CAM H5 C H sing 1.08 N N
48 CAN H6 C H sing 1.08 N N
49 CAO H7 C H sing 1.08 N N
50 CAP H8 C H sing 1.09 N N
51 CAP H9 C H sing 1.09 N N
52 CAP H10 C H sing 1.09 N N
53 CAZ H11 C H sing 1.08 N N
54 CBB H12 C H sing 1.08 N N
55 CBC H13 C H sing 1.08 N N
56 CBD H14 C H sing 1.09 N N
57 CBD H15 C H sing 1.09 N N
58 CBE H16 C H sing 1.09 N N
59 CBE H17 C H sing 1.09 N N
60 CBF H18 C H sing 1.09 N N
61 CBG H19 C H sing 1.09 N N
62 CBG H20 C H sing 1.09 N N
63 NAH H21 N H sing 0.97 N N
64 NAQ H22 N H sing 0.97 N N
65 OBH H23 O H sing 0.97 N N



HO5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HO5 6q7b Open in New Window Bound ligand 1 1