Chemical Components in the PDB

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5UE : Summary

Code

5UE

One-letter code

X

Molecule name

[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

Formula

C8 H12 N3 O2 S

Formal charge

1

Molecular weight

214.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C(=O)Nc1nc(cs1)C(=O)C)[NH3+]
Canonical SMILES CACTVS 3.385 C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](C(=O)Nc1nc(cs1)C(=O)C)[NH3+]

IUPAC InChI

InChI=1S/C8H11N3O2S/c1-4(9)7(13)11-8-10-6(3-14-8)5(2)12/h3-4H,9H2,1-2H3,(H,10,11,13)/p+1/t4-/m1/s1

IUPAC InChI key

PANDLZPWXMPQCI-SCSAIBSYSA-O
5UE

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-02

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned



5UE : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 -3.924 1.983 -0.179
2 C01 C C2 N N N 0 3.78 1.717 0.808
3 C02 C C3 R N N 0 3.602 0.696 -0.317
4 C03 C C4 N N N 0 2.259 0.027 -0.18
5 O04 O O1 N N N 0 2.193 -1.175 -0.028
6 N05 N N1 N N N 0 1.131 0.763 -0.228
7 C06 C C5 N Y N 0 -0.107 0.146 -0.101
8 N07 N N2 N Y N 0 -1.248 0.755 -0.132
9 C08 C C6 N Y N 0 -2.327 -0.024 0.008
10 C09 C C7 N Y N 0 -2.053 -1.351 0.163
11 S10 S S1 N Y N 0 -0.359 -1.581 0.116
12 C11 C C8 N N N 0 -3.691 0.505 -0.004
13 O12 O O2 N N N 0 -4.635 -0.247 0.128
14 N14 N N3 N N N 1 4.664 -0.315 -0.233
15 H1 H H1 N N N 0 -4.021 2.213 -1.24
16 H2 H H2 N N N 0 -4.839 2.271 0.34
17 H3 H H3 N N N 0 -3.082 2.536 0.236
18 H4 H H4 N N N 0 3.723 1.21 1.771
19 H5 H H5 N N N 0 4.752 2.201 0.709
20 H6 H H6 N N N 0 2.992 2.468 0.746
21 H7 H H7 N N N 0 3.659 1.203 -1.28
22 H8 H H8 N N N 0 1.184 1.724 -0.35
23 H9 H H9 N N N 0 -2.788 -2.132 0.29
24 H10 H H10 N N N 0 4.611 -0.785 0.659
25 H11 H H11 N N N 0 4.547 -0.989 -0.975
26 H12 H H12 N N N 0 5.563 0.133 -0.324



5UE : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C11 C C sing 1.51 N N
2 C09 C08 C C doub 1.36 N Y
3 C09 S10 C S sing 1.71 N Y
4 C11 C08 C C sing 1.46 N N
5 C11 O12 C O doub 1.21 N N
6 C08 N07 C N sing 1.34 N Y
7 S10 C06 S C sing 1.76 N Y
8 N07 C06 N C doub 1.29 N Y
9 C06 N05 C N sing 1.39 N N
10 O04 C03 O C doub 1.21 N N
11 N14 C02 N C sing 1.47 N N
12 C03 N05 C N sing 1.35 N N
13 C03 C02 C C sing 1.51 N N
14 C02 C01 C C sing 1.53 N N
15 C13 H1 C H sing 1.09 N N
16 C13 H2 C H sing 1.09 N N
17 C13 H3 C H sing 1.09 N N
18 C01 H4 C H sing 1.09 N N
19 C01 H5 C H sing 1.09 N N
20 C01 H6 C H sing 1.09 N N
21 C02 H7 C H sing 1.09 N N
22 N05 H8 N H sing 0.97 N N
23 C09 H9 C H sing 1.08 N N
24 N14 H10 N H sing 1.01 N N
25 N14 H11 N H sing 1.01 N N
26 N14 H12 N H sing 1.01 N N



5UE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5UE 5f36 Open in New Window Bound ligand 1 1