Chemical Components in the PDB

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U6O : Summary

Code

U6O

One-letter code

X

Molecule name

2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethyl-thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

Formula

C18 H19 N3 O4 S

Formal charge

0

Molecular weight

373.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC=1C(=O)O
SMILES CACTVS 3.385 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C
Canonical SMILES CACTVS 3.385 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C

IUPAC InChI

InChI=1S/C18H19N3O4S/c1-8-9(2)26-17(13(8)16-19-14(21-25-16)10-6-7-10)20-15(22)11-4-3-5-12(11)18(23)24/h10H,3-7H2,1-2H3,(H,20,22)(H,23,24)

IUPAC InChI key

RYWRDPDRJFAYQY-UHFFFAOYSA-N
U6O

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned



U6O : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 2.08 3.316 0.045
2 C02 C C2 N Y N 0 2.658 2.125 0.108
3 C04 C C3 N N N 0 2.813 4.628 0.169
4 C06 C C4 N Y N 0 0.445 1.41 -0.217
5 C07 C C5 N Y N 0 1.747 1.015 -0.038
6 C11 C C6 N Y N 0 2.211 -2.514 -0.029
7 C15 C C7 N N N 0 -1.872 1.055 -0.55
8 C17 C C8 N N N 0 -3.018 0.144 -0.727
9 C18 C C9 N N N 0 -3.704 -0.132 -2.045
10 C19 C C10 N N N 0 -5.057 -0.774 -1.663
11 C20 C C11 N N N 0 -4.74 -1.384 -0.279
12 C21 C C12 N N N 0 -3.594 -0.559 0.258
13 C22 C C13 N N N 0 -3.17 -0.53 1.67
14 C25 C C14 N N N 0 2.428 -4.814 -1.213
15 C26 C C15 N N N 0 2.866 -5.012 0.24
16 C03 C C16 N N N 0 4.139 1.944 0.315
17 S05 S S1 N Y N 0 0.35 3.164 -0.21
18 N08 N N1 N N N 0 -0.632 0.554 -0.383
19 C09 C C17 N Y N 0 2.17 -0.392 -0.001
20 N10 N N2 N Y N 0 1.391 -1.457 -0.128
21 N12 N N3 N Y N 0 3.418 -2.063 0.148
22 O13 O O1 N Y N 0 3.422 -0.85 0.164
23 C14 C C18 N N N 0 1.806 -3.963 -0.104
24 O16 O O2 N N N 0 -2.045 2.259 -0.556
25 O23 O O3 N N N 0 -2.303 0.242 2.028
26 O24 O O4 N N N 0 -3.744 -1.359 2.564
27 H32 H H1 N N N 0 3.134 4.96 -0.818
28 H31 H H2 N N N 0 2.15 5.374 0.606
29 H30 H H3 N N N 0 3.685 4.497 0.809
30 H35 H H4 N N N 0 -3.865 0.797 -2.591
31 H36 H H5 N N N 0 -3.111 -0.825 -2.643
32 H38 H H6 N N N 0 -5.838 -0.018 -1.587
33 H37 H H7 N N N 0 -5.336 -1.549 -2.377
34 H40 H H8 N N N 0 -5.608 -1.306 0.377
35 H39 H H9 N N N 0 -4.437 -2.426 -0.385
36 H42 H H10 N N N 0 3.13 -4.326 -1.888
37 H43 H H11 N N N 0 1.807 -5.59 -1.661
38 H45 H H12 N N N 0 2.532 -5.917 0.748
39 H44 H H13 N N N 0 3.856 -4.654 0.52
40 H27 H H14 N N N 0 4.352 1.884 1.382
41 H28 H H15 N N N 0 4.465 1.025 -0.173
42 H29 H H16 N N N 0 4.672 2.792 -0.115
43 H33 H H17 N N N 0 -0.493 -0.406 -0.378
44 H34 H H18 N N N 0 0.775 -4.178 0.177
45 H1 H H19 N N N 0 -3.433 -1.303 3.478



U6O : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C02 C C doub 1.33 N Y
2 C02 C03 C C sing 1.51 N N
3 C01 C04 C C sing 1.51 N N
4 C01 S05 C S sing 1.76 N Y
5 S05 C06 S C sing 1.76 N Y
6 C02 C07 C C sing 1.44 N Y
7 C06 C07 C C doub 1.37 N Y
8 C06 N08 C N sing 1.39 N N
9 C07 C09 C C sing 1.47 N N
10 C09 N10 C N doub 1.33 N Y
11 N10 C11 N C sing 1.34 N Y
12 C11 N12 C N doub 1.3 N Y
13 C09 O13 C O sing 1.34 N Y
14 N12 O13 N O sing 1.21 N Y
15 C11 C14 C C sing 1.51 N N
16 N08 C15 N C sing 1.35 N N
17 C15 O16 C O doub 1.22 N N
18 C15 C17 C C sing 1.47 N N
19 C17 C18 C C sing 1.51 N N
20 C18 C19 C C sing 1.55 N N
21 C19 C20 C C sing 1.55 N N
22 C17 C21 C C doub 1.34 N N
23 C20 C21 C C sing 1.51 N N
24 C21 C22 C C sing 1.47 N N
25 C22 O23 C O doub 1.21 N N
26 C22 O24 C O sing 1.35 N N
27 C14 C25 C C sing 1.53 N N
28 C14 C26 C C sing 1.53 N N
29 C25 C26 C C sing 1.53 N N
30 C04 H32 C H sing 1.09 N N
31 C04 H31 C H sing 1.09 N N
32 C04 H30 C H sing 1.09 N N
33 C18 H35 C H sing 1.09 N N
34 C18 H36 C H sing 1.09 N N
35 C19 H38 C H sing 1.09 N N
36 C19 H37 C H sing 1.09 N N
37 C20 H40 C H sing 1.09 N N
38 C20 H39 C H sing 1.09 N N
39 C25 H42 C H sing 1.09 N N
40 C25 H43 C H sing 1.09 N N
41 C26 H45 C H sing 1.09 N N
42 C26 H44 C H sing 1.09 N N
43 C03 H27 C H sing 1.09 N N
44 C03 H28 C H sing 1.09 N N
45 C03 H29 C H sing 1.09 N N
46 N08 H33 N H sing 0.97 N N
47 C14 H34 C H sing 1.09 N N
48 O24 H1 O H sing 0.97 N N



U6O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
U6O 7fxu Open in New Window Bound ligand 1 1