Chemical Components in the PDB

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2PW : Summary

Code

2PW

One-letter code

X

Molecule name

(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Formula

C14 H15 N O2 S2

Formal charge

0

Molecular weight

293.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S
Canonical SMILES CACTVS 3.385 CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S

IUPAC InChI

InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1

IUPAC InChI key

REONZIRLQDMCHL-YXYQAXARSA-N
2PW

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-24

Last modified at

2020-02-12

Status

Released

Obsoleted

Not Assigned



2PW : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 2.345 -1.924 -2.237
2 CAK C C2 N N N 0 3.114 -1.979 -0.916
3 CAR C C3 R N N 0 2.156 -1.697 0.244
4 CAB C C4 N N N 0 2.896 -1.874 1.571
5 NAS N N1 N N N 0 1.658 -0.323 0.142
6 CAO C C5 N N N 0 0.361 -0.091 0.023
7 OAC O O1 N N N 0 -0.463 -0.987 -0.0060
8 CAP C C6 N N N 0 2.511 0.707 0.174
9 SAE S S1 N N N 0 4.214 0.617 0.327
10 SAL S S2 N N N 0 1.541 2.184 0.026
11 CAQ C C7 N N N 0 -0.0090 1.326 -0.07
12 CAF C C8 N N N 0 -1.252 1.857 -0.197
13 CAN C C9 N Y N 0 -2.435 0.996 -0.078
14 CAI C C10 N Y N 0 -2.48 -0.0050 0.9
15 CAG C C11 N Y N 0 -3.592 -0.81 1.007
16 CAM C C12 N Y N 0 -4.669 -0.63 0.147
17 OAD O O2 N N N 0 -5.763 -1.426 0.257
18 CAH C C13 N Y N 0 -4.63 0.363 -0.826
19 CAJ C C14 N Y N 0 -3.525 1.177 -0.939
20 H1 H H1 N N N 0 3.028 -2.125 -3.063
21 H2 H H2 N N N 0 1.554 -2.674 -2.229
22 H3 H H3 N N N 0 1.906 -0.934 -2.362
23 H4 H H4 N N N 0 3.553 -2.969 -0.791
24 H5 H H5 N N N 0 3.905 -1.229 -0.924
25 H6 H H6 N N N 0 1.317 -2.391 0.199
26 H7 H H7 N N N 0 3.734 -1.179 1.615
27 H8 H H8 N N N 0 2.213 -1.673 2.397
28 H9 H H9 N N N 0 3.266 -2.896 1.647
29 H10 H H10 N N N 0 -1.37 2.914 -0.386
30 H12 H H12 N N N 0 -1.643 -0.147 1.568
31 H13 H H13 N N N 0 -3.627 -1.583 1.76
32 H14 H H14 N N N 0 -6.439 -1.084 0.858
33 H15 H H15 N N N 0 -5.469 0.499 -1.491
34 H16 H H16 N N N 0 -3.496 1.948 -1.694



2PW : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAM O C sing 1.36 N N
2 CAH CAM C C doub 1.39 N Y
3 CAH CAJ C C sing 1.38 N Y
4 CAM CAG C C sing 1.39 N Y
5 CAA CAK C C sing 1.53 N N
6 CAJ CAN C C doub 1.4 N Y
7 CAG CAI C C doub 1.38 N Y
8 OAC CAO O C doub 1.22 N N
9 CAK CAR C C sing 1.53 N N
10 CAI CAN C C sing 1.4 N Y
11 CAN CAF C C sing 1.47 N N
12 CAO CAQ C C sing 1.47 N N
13 CAO NAS C N sing 1.32 N N
14 CAB CAR C C sing 1.53 N N
15 CAF CAQ C C doub 1.36 E N
16 CAR NAS C N sing 1.47 N N
17 CAQ SAL C S sing 1.77 N N
18 NAS CAP N C sing 1.34 N N
19 CAP SAL C S sing 1.77 N N
20 CAP SAE C S doub 1.71 N N
21 CAA H1 C H sing 1.09 N N
22 CAA H2 C H sing 1.09 N N
23 CAA H3 C H sing 1.09 N N
24 CAK H4 C H sing 1.09 N N
25 CAK H5 C H sing 1.09 N N
26 CAR H6 C H sing 1.09 N N
27 CAB H7 C H sing 1.09 N N
28 CAB H8 C H sing 1.09 N N
29 CAB H9 C H sing 1.09 N N
30 CAF H10 C H sing 1.08 N N
31 CAI H12 C H sing 1.08 N N
32 CAG H13 C H sing 1.08 N N
33 OAD H14 O H sing 0.97 N N
34 CAH H15 C H sing 1.08 N N
35 CAJ H16 C H sing 1.08 N N



2PW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2PW 4o43 Open in New Window Bound ligand 2 1