Chemical Components in the PDB

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Q9M : Summary

Code

Q9M

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.7 2-phenyl-~{N}-[5-[3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]azetidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

Formula

C23 H21 N7 O3 S2

Formal charge

0

Molecular weight

507.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5
SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
Canonical SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5

IUPAC InChI

InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32)

IUPAC InChI key

GBCGCMNKHTXFKN-UHFFFAOYSA-N
Q9M

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-08

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned



Q9M : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 0.544 -1.16 0.446
2 C13 C C2 N Y N 0 2.796 -1.716 -0.068
3 C20 C C3 N Y N 0 9.299 1.27 -0.119
4 C21 C C4 N Y N 0 9.709 1.545 1.172
5 C22 C C5 N Y N 0 10.187 2.802 1.492
6 C24 C C6 N Y N 0 9.845 3.508 -0.77
7 C01 C C7 N N N 0 -8.73 -0.194 0.462
8 C02 C C8 N N N 0 -7.246 -0.133 0.208
9 C04 C C9 N Y N 0 -5.105 -1.157 0.209
10 C07 C C10 N Y N 0 -2.64 -1.458 -0.071
11 C09 C C11 N N N 0 -0.659 -1.779 1.179
12 C11 C C12 N N N 0 -0.462 -0.736 -0.64
13 C16 C C13 N Y N 0 5.222 -1.31 -0.307
14 C18 C C14 N N N 0 7.286 -0.14 -0.255
15 C19 C C15 N N N 0 8.778 -0.101 -0.468
16 C23 C C16 N Y N 0 10.255 3.783 0.521
17 C25 C C17 N Y N 0 9.361 2.253 -1.089
18 C30 C C18 N Y N 0 -9.353 1.135 0.123
19 C31 C C19 N Y N 0 -9.457 2.117 1.09
20 C32 C C20 N Y N 0 -10.029 3.336 0.779
21 C33 C C21 N Y N 0 -10.497 3.574 -0.5
22 C34 C C22 N Y N 0 -10.392 2.592 -1.468
23 C35 C C23 N Y N 0 -9.816 1.374 -1.158
24 N03 N N1 N N N 0 -6.476 -1.214 0.443
25 N05 N N2 N Y N 0 -4.46 -0.121 -0.227
26 N06 N N3 N Y N 0 -3.102 -0.286 -0.382
27 N08 N N4 N N N 0 -1.309 -1.845 -0.148
28 N14 N N5 N Y N 0 3.244 -0.535 0.234
29 N15 N N6 N Y N 0 4.482 -0.327 0.112
30 N17 N N7 N N N 0 6.6 -1.273 -0.504
31 O12 O O1 N N N 0 1.503 -2.121 0.001
32 O26 O O2 N N N 0 6.704 0.847 0.141
33 O29 O O3 N N N 0 -6.744 0.89 -0.207
34 S27 S S1 N Y N 0 4.167 -2.697 -0.589
35 S28 S S2 N Y N 0 -3.97 -2.478 0.465
36 H1 H H1 N N N 0 0.997 -0.322 0.976
37 H2 H H2 N N N 0 9.655 0.778 1.931
38 H3 H H3 N N N 0 10.507 3.017 2.501
39 H4 H H4 N N N 0 9.898 4.275 -1.529
40 H5 H H5 N N N 0 -9.173 -0.973 -0.16
41 H6 H H6 N N N 0 -8.91 -0.422 1.513
42 H7 H H7 N N N 0 -0.452 -2.756 1.616
43 H8 H H8 N N N 0 -1.148 -1.097 1.876
44 H9 H H9 N N N 0 -0.893 0.252 -0.477
45 H10 H H10 N N N 0 -0.097 -0.879 -1.657
46 H11 H H11 N N N 0 9.001 -0.32 -1.512
47 H12 H H12 N N N 0 9.256 -0.845 0.17
48 H13 H H13 N N N 0 10.633 4.764 0.77
49 H14 H H14 N N N 0 9.041 2.037 -2.098
50 H15 H H15 N N N 0 -9.092 1.931 2.089
51 H16 H H16 N N N 0 -10.111 4.103 1.535
52 H17 H H17 N N N 0 -10.944 4.526 -0.743
53 H18 H H18 N N N 0 -10.757 2.778 -2.467
54 H19 H H19 N N N 0 -9.731 0.609 -1.915
55 H20 H H20 N N N 0 -6.878 -2.032 0.776
56 H21 H H21 N N N 0 7.065 -2.063 -0.821



Q9M : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C25 C24 C C doub 1.38 N Y
2 C25 C20 C C sing 1.38 N Y
3 C24 C23 C C sing 1.38 N Y
4 S27 C16 S C sing 1.77 N Y
5 S27 C13 S C sing 1.76 N Y
6 N17 C16 N C sing 1.39 N N
7 N17 C18 N C sing 1.35 N N
8 C19 C20 C C sing 1.51 N N
9 C19 C18 C C sing 1.51 N N
10 C20 C21 C C doub 1.38 N Y
11 C23 C22 C C doub 1.38 N Y
12 C16 N15 C N doub 1.3 N Y
13 C18 O26 C O doub 1.21 N N
14 C13 O12 C O sing 1.36 N N
15 C13 N14 C N doub 1.3 N Y
16 O12 C10 O C sing 1.43 N N
17 C21 C22 C C sing 1.38 N Y
18 C11 C10 C C sing 1.54 N N
19 C11 N08 C N sing 1.48 N N
20 C10 C09 C C sing 1.54 N N
21 N15 N14 N N sing 1.26 N Y
22 N06 N05 N N sing 1.38 N Y
23 N06 C07 N C doub 1.3 N Y
24 N08 C09 N C sing 1.48 N N
25 N08 C07 N C sing 1.39 N N
26 N05 C04 N C doub 1.3 N Y
27 C07 S28 C S sing 1.76 N Y
28 O29 C02 O C doub 1.21 N N
29 C04 S28 C S sing 1.76 N Y
30 C04 N03 C N sing 1.39 N N
31 C02 N03 C N sing 1.35 N N
32 C02 C01 C C sing 1.51 N N
33 C31 C32 C C doub 1.38 N Y
34 C31 C30 C C sing 1.38 N Y
35 C32 C33 C C sing 1.38 N Y
36 C01 C30 C C sing 1.51 N N
37 C30 C35 C C doub 1.38 N Y
38 C33 C34 C C doub 1.38 N Y
39 C35 C34 C C sing 1.38 N Y
40 C10 H1 C H sing 1.09 N N
41 C21 H2 C H sing 1.08 N N
42 C22 H3 C H sing 1.08 N N
43 C24 H4 C H sing 1.08 N N
44 C01 H5 C H sing 1.09 N N
45 C01 H6 C H sing 1.09 N N
46 C09 H7 C H sing 1.09 N N
47 C09 H8 C H sing 1.09 N N
48 C11 H9 C H sing 1.09 N N
49 C11 H10 C H sing 1.09 N N
50 C19 H11 C H sing 1.09 N N
51 C19 H12 C H sing 1.09 N N
52 C23 H13 C H sing 1.08 N N
53 C25 H14 C H sing 1.08 N N
54 C31 H15 C H sing 1.08 N N
55 C32 H16 C H sing 1.08 N N
56 C33 H17 C H sing 1.08 N N
57 C34 H18 C H sing 1.08 N N
58 C35 H19 C H sing 1.08 N N
59 N03 H20 N H sing 0.97 N N
60 N17 H21 N H sing 0.97 N N



Q9M : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Q9M 6ul9 Open in New Window Bound ligand 2 1