Chemical Components in the PDB

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B4A : Summary

Code

B4A

One-letter code

X

Molecule name

2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.6 2-phenyl-~{N}-[5-[[1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

Formula

C25 H26 N8 O2 S2

Formal charge

0

Molecular weight

534.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
Canonical SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5

IUPAC InChI

InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)

IUPAC InChI key

MRYCNTHLPRENBA-UHFFFAOYSA-N
B4A

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-31

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned



B4A : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N12 N N1 N N N 0 5.792 -1.543 0.915
2 C13 C C1 N N N 0 6.984 -1.234 0.366
3 C15 C C2 N Y N 0 9.321 -1.65 -0.282
4 C17 C C3 N Y N 0 10.619 -1.275 -2.259
5 C20 C C4 N Y N 0 10.247 -0.94 0.46
6 C26 C C5 N Y N 0 -4.992 0.768 -0.987
7 C28 C C6 N N N 0 -7.083 -0.353 -0.914
8 C01 C C7 N N N 0 0.005 3.283 1.588
9 C02 C C8 N N N 0 -1.269 2.458 1.394
10 N03 N N2 N N N 0 -1.632 2.443 -0.028
11 C04 C C9 N N N 0 -0.581 1.813 -0.838
12 C05 C C10 N N N 0 0.714 2.618 -0.711
13 C06 C C11 N N N 0 1.136 2.667 0.76
14 N07 N N3 N N N 0 1.408 1.309 1.237
15 C08 C C12 N Y N 0 2.661 0.742 1.04
16 N09 N N4 N Y N 0 3.663 1.318 0.452
17 N10 N N5 N Y N 0 4.815 0.567 0.367
18 C11 C C13 N Y N 0 4.752 -0.618 0.887
19 C14 C C14 N N N 0 8.108 -2.238 0.391
20 C16 C C15 N Y N 0 9.505 -1.814 -1.642
21 C18 C C16 N Y N 0 11.547 -0.571 -1.516
22 C19 C C17 N Y N 0 11.36 -0.401 -0.157
23 O21 O O1 N N N 0 7.152 -0.148 -0.147
24 S22 S S1 N Y N 0 3.144 -0.87 1.558
25 C23 C C18 N Y N 0 -2.855 1.813 -0.223
26 N24 N N6 N Y N 0 -3.594 1.301 0.711
27 N25 N N7 N Y N 0 -4.772 0.725 0.289
28 N27 N N8 N N N 0 -6.115 0.254 -1.629
29 C29 C C19 N N N 0 -8.299 -0.909 -1.609
30 C30 C C20 N Y N 0 -9.22 -1.53 -0.591
31 C31 C C21 N Y N 0 -10.2 -0.765 0.012
32 C32 C C22 N Y N 0 -11.045 -1.335 0.946
33 C33 C C23 N Y N 0 -10.909 -2.671 1.277
34 C34 C C24 N Y N 0 -9.929 -3.436 0.673
35 C35 C C25 N Y N 0 -9.087 -2.867 -0.265
36 O36 O O2 N N N 0 -6.975 -0.452 0.29
37 S37 S S2 N Y N 0 -3.648 1.584 -1.778
38 H1 H H1 N N N 0 5.658 -2.411 1.325
39 H2 H H2 N N N 0 10.763 -1.404 -3.321
40 H3 H H3 N N N 0 10.101 -0.808 1.522
41 H4 H H4 N N N 0 -0.171 4.307 1.259
42 H5 H H5 N N N 0 0.283 3.281 2.642
43 H6 H H6 N N N 0 -1.097 1.438 1.736
44 H7 H H7 N N N 0 -2.08 2.902 1.971
45 H8 H H8 N N N 0 -0.412 0.795 -0.486
46 H9 H H9 N N N 0 -0.893 1.789 -1.882
47 H10 H H10 N N N 0 1.498 2.142 -1.299
48 H11 H H11 N N N 0 0.549 3.632 -1.077
49 H12 H H12 N N N 0 2.035 3.276 0.861
50 H13 H H13 N N N 0 0.714 0.805 1.689
51 H14 H H14 N N N 0 8.35 -2.487 1.424
52 H15 H H15 N N N 0 7.801 -3.14 -0.138
53 H16 H H16 N N N 0 8.78 -2.365 -2.222
54 H17 H H17 N N N 0 12.417 -0.149 -1.998
55 H18 H H18 N N N 0 12.086 0.15 0.424
56 H19 H H19 N N N 0 -6.202 0.333 -2.592
57 H20 H H20 N N N 0 -8.82 -0.104 -2.128
58 H21 H H21 N N N 0 -7.99 -1.666 -2.33
59 H22 H H22 N N N 0 -10.306 0.278 -0.246
60 H23 H H23 N N N 0 -11.811 -0.738 1.418
61 H24 H H24 N N N 0 -11.569 -3.116 2.007
62 H25 H H25 N N N 0 -9.822 -4.479 0.932
63 H26 H H26 N N N 0 -8.321 -3.465 -0.736



B4A : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N25 C26 N C doub 1.3 N Y
2 N25 N24 N N sing 1.38 N Y
3 N27 C26 N C sing 1.39 N N
4 N27 C28 N C sing 1.35 N N
5 C35 C34 C C doub 1.38 N Y
6 C35 C30 C C sing 1.38 N Y
7 C29 C30 C C sing 1.51 N N
8 C29 C28 C C sing 1.51 N N
9 C34 C33 C C sing 1.38 N Y
10 C30 C31 C C doub 1.38 N Y
11 C26 S37 C S sing 1.76 N Y
12 N24 C23 N C doub 1.3 N Y
13 C28 O36 C O doub 1.21 N N
14 C33 C32 C C doub 1.38 N Y
15 C31 C32 C C sing 1.38 N Y
16 C01 C02 C C sing 1.53 N N
17 C01 C06 C C sing 1.53 N N
18 C23 S37 C S sing 1.76 N Y
19 C23 N03 C N sing 1.39 N N
20 N07 C06 N C sing 1.46 N N
21 N07 C08 N C sing 1.39 N N
22 C02 N03 C N sing 1.47 N N
23 C06 C05 C C sing 1.53 N N
24 C05 C04 C C sing 1.53 N N
25 N03 C04 N C sing 1.47 N N
26 S22 C08 S C sing 1.76 N Y
27 S22 C11 S C sing 1.76 N Y
28 C08 N09 C N doub 1.3 N Y
29 O21 C13 O C doub 1.21 N N
30 N09 N10 N N sing 1.38 N Y
31 C11 N10 C N doub 1.3 N Y
32 C11 N12 C N sing 1.39 N N
33 C17 C16 C C doub 1.38 N Y
34 C17 C18 C C sing 1.38 N Y
35 C16 C15 C C sing 1.38 N Y
36 C13 N12 C N sing 1.35 N N
37 C13 C14 C C sing 1.51 N N
38 C18 C19 C C doub 1.38 N Y
39 C15 C14 C C sing 1.51 N N
40 C15 C20 C C doub 1.38 N Y
41 C19 C20 C C sing 1.38 N Y
42 N12 H1 N H sing 0.97 N N
43 C17 H2 C H sing 1.08 N N
44 C20 H3 C H sing 1.08 N N
45 C01 H4 C H sing 1.09 N N
46 C01 H5 C H sing 1.09 N N
47 C02 H6 C H sing 1.09 N N
48 C02 H7 C H sing 1.09 N N
49 C04 H8 C H sing 1.09 N N
50 C04 H9 C H sing 1.09 N N
51 C05 H10 C H sing 1.09 N N
52 C05 H11 C H sing 1.09 N N
53 C06 H12 C H sing 1.09 N N
54 N07 H13 N H sing 0.97 N N
55 C14 H14 C H sing 1.09 N N
56 C14 H15 C H sing 1.09 N N
57 C16 H16 C H sing 1.08 N N
58 C18 H17 C H sing 1.08 N N
59 C19 H18 C H sing 1.08 N N
60 N27 H19 N H sing 0.97 N N
61 C29 H20 C H sing 1.09 N N
62 C29 H21 C H sing 1.09 N N
63 C31 H22 C H sing 1.08 N N
64 C32 H23 C H sing 1.08 N N
65 C33 H24 C H sing 1.08 N N
66 C34 H25 C H sing 1.08 N N
67 C35 H26 C H sing 1.08 N N



B4A : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
B4A 5wj6 Open in New Window Bound ligand 2 1
B4A 7ren Open in New Window Bound ligand 2 1