Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Y0C : Summary

Code

Y0C

One-letter code

X

Molecule name

(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits 2.0.7 (2~{S})-2-(2-fluorophenyl)-1,3-thiazolidin-4-one

Formula

C9 H8 F N O S

Formal charge

0

Molecular weight

197.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(SC1)c1ccccc1F
SMILES CACTVS 3.385 Fc1ccccc1[CH]2NC(=O)CS2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C2NC(=O)CS2)F
Canonical SMILES CACTVS 3.385 Fc1ccccc1[C@H]2NC(=O)CS2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)[C@H]2NC(=O)CS2)F

IUPAC InChI

InChI=1S/C9H8FNOS/c10-7-4-2-1-3-6(7)9-11-8(12)5-13-9/h1-4,9H,5H2,(H,11,12)/t9-/m0/s1

IUPAC InChI key

USKNAFOXSLXIOT-VIFPVBQESA-N
Y0C

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-14

Last modified at

2024-02-09

Status

Released

Obsoleted

Not Assigned



Y0C : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 3.089 0.41 0.288
2 C02 C C2 N N N 0 -2.623 -0.727 0.042
3 C03 C C3 N N N 0 -2.884 0.732 0.358
4 C05 C C4 S N N 0 -0.525 0.101 -0.773
5 C06 C C5 N Y N 0 0.874 -0.257 -0.341
6 C07 C C6 N Y N 0 1.228 -1.583 -0.178
7 C08 C C7 N Y N 0 2.513 -1.913 0.212
8 C09 C C8 N Y N 0 3.441 -0.916 0.451
9 C11 C C9 N Y N 0 1.804 0.741 -0.108
10 F12 F F1 N N N 0 1.459 2.037 -0.267
11 N13 N N1 N N N 0 -1.45 -1.01 -0.511
12 O01 O O1 N N N 0 -3.44 -1.59 0.287
13 S04 S S1 N N N 0 -1.198 1.457 0.269
14 H1 H H1 N N N 0 3.814 1.188 0.475
15 H2 H H2 N N N 0 -3.539 1.18 -0.39
16 H3 H H3 N N N 0 -3.302 0.844 1.358
17 H4 H H4 N N N 0 -0.541 0.38 -1.826
18 H5 H H5 N N N 0 0.502 -2.362 -0.359
19 H6 H H6 N N N 0 2.789 -2.949 0.339
20 H7 H H7 N N N 0 4.442 -1.175 0.763
21 H8 H H8 N N N 0 -1.211 -1.923 -0.736



Y0C : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.21 N N
2 N13 C02 N C sing 1.33 N N
3 N13 C05 N C sing 1.47 N N
4 C02 C03 C C sing 1.52 N N
5 C05 S04 C S sing 1.84 N N
6 C05 C06 C C sing 1.51 N N
7 F12 C11 F C sing 1.35 N N
8 C03 S04 C S sing 1.84 N N
9 C06 C11 C C doub 1.38 N Y
10 C06 C07 C C sing 1.38 N Y
11 C11 C10 C C sing 1.38 N Y
12 C07 C08 C C doub 1.38 N Y
13 C10 C09 C C doub 1.38 N Y
14 C08 C09 C C sing 1.38 N Y
15 C10 H1 C H sing 1.08 N N
16 C03 H2 C H sing 1.09 N N
17 C03 H3 C H sing 1.09 N N
18 C05 H4 C H sing 1.09 N N
19 C07 H5 C H sing 1.08 N N
20 C08 H6 C H sing 1.08 N N
21 C09 H7 C H sing 1.08 N N
22 N13 H8 N H sing 0.97 N N



Y0C : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Y0C 7grv Open in New Window Bound ligand 2 1