Chemical Components in the PDB

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5IY : Summary

Code

5IY

One-letter code

X

Molecule name

2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

Formula

C8 H12 N2 O2 S

Formal charge

0

Molecular weight

200.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Cc1sc(N)nc1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)Cc1c(nc(s1)N)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)Cc1sc(N)nc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Cc1c(nc(s1)N)C(=O)O

IUPAC InChI

InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)

IUPAC InChI key

BDBZLWWAHLRGEV-UHFFFAOYSA-N
5IY

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-09

Last modified at

2023-10-27

Status

Released

Obsoleted

Not Assigned



5IY : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N1 N N N 0 3.613 1.055 0.359
2 C02 C C1 N Y N 0 2.317 0.643 0.098
3 N03 N N2 N Y N 0 1.885 -0.573 0.205
4 C04 C C2 N Y N 0 0.598 -0.785 -0.087
5 C05 C C3 N N N 0 -0.02 -2.116 -0.008
6 O06 O O1 N N N 0 -1.196 -2.258 -0.284
7 O07 O O2 N N N 0 0.716 -3.18 0.371
8 C08 C C4 N Y N 0 -0.092 0.315 -0.461
9 C09 C C5 N N N 0 -1.55 0.356 -0.842
10 C10 C C6 N N N 0 -2.396 0.609 0.408
11 C11 C C7 N N N 0 -2.083 2.0 0.962
12 C12 C C8 N N N 0 -3.88 0.527 0.044
13 S13 S S1 N Y N 0 1.003 1.694 -0.42
14 H1 H H1 N N N 0 4.278 0.41 0.645
15 H2 H H2 N N N 0 3.856 1.987 0.25
16 H3 H H3 N N N 0 0.266 -4.035 0.409
17 H4 H H4 N N N 0 -1.715 1.158 -1.561
18 H5 H H5 N N N 0 -1.836 -0.597 -1.287
19 H6 H H6 N N N 0 -2.164 -0.143 1.162
20 H7 H H7 N N N 0 -1.026 2.059 1.221
21 H8 H H8 N N N 0 -2.314 2.752 0.208
22 H9 H H9 N N N 0 -2.686 2.181 1.852
23 H10 H H10 N N N 0 -4.111 1.279 -0.71
24 H11 H H11 N N N 0 -4.103 -0.464 -0.351
25 H12 H H12 N N N 0 -4.483 0.707 0.934



5IY : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C10 C C sing 1.53 N N
2 C10 C11 C C sing 1.53 N N
3 C10 C09 C C sing 1.53 N N
4 C09 C08 C C sing 1.51 N N
5 C08 S13 C S sing 1.76 N Y
6 C08 C04 C C doub 1.35 N Y
7 S13 C02 S C sing 1.76 N Y
8 O06 C05 O C doub 1.22 N N
9 C04 C05 C C sing 1.47 N N
10 C04 N03 C N sing 1.34 N Y
11 C05 O07 C O sing 1.35 N N
12 C02 N03 C N doub 1.29 N Y
13 C02 N01 C N sing 1.38 N N
14 N01 H1 N H sing 0.97 N N
15 N01 H2 N H sing 0.97 N N
16 O07 H3 O H sing 0.97 N N
17 C09 H4 C H sing 1.09 N N
18 C09 H5 C H sing 1.09 N N
19 C10 H6 C H sing 1.09 N N
20 C11 H7 C H sing 1.09 N N
21 C11 H8 C H sing 1.09 N N
22 C11 H9 C H sing 1.09 N N
23 C12 H10 C H sing 1.09 N N
24 C12 H11 C H sing 1.09 N N
25 C12 H12 C H sing 1.09 N N



5IY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5IY 8hxo Open in New Window Bound ligand 2 1