Chemical Components in the PDB

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3WW : Summary

Code

3WW

One-letter code

X

Molecule name

(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
OpenEye OEToolkits 1.9.2 (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine

Formula

C11 H12 N2 S

Formal charge

0

Molecular weight

204.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccsc1C(N)Cc2ccccc2
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)c2sccn2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CC(c2nccs2)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccccc1)c2sccn2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C[C@@H](c2nccs2)N

IUPAC InChI

InChI=1S/C11H12N2S/c12-10(11-13-6-7-14-11)8-9-4-2-1-3-5-9/h1-7,10H,8,12H2/t10-/m0/s1

IUPAC InChI key

ADXGZQRJIYRSGK-JTQLQIEISA-N

Is part of

3WD
3WW

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-01

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned



3WW : 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 N6 N N1 N Y N 0 2.524 1.308 -0.446
2 N2 N N4 N N N 0 0.116 -1.169 -1.258
3 C29 C C29 S N N 0 0.356 0.104 -0.565
4 C30 C C30 N N N 0 -0.442 0.132 0.741
5 C31 C C31 N Y N 0 -1.916 0.12 0.429
6 C32 C C32 N Y N 0 1.826 0.239 -0.258
7 C33 C C33 N Y N 0 -2.589 -1.082 0.314
8 C34 C C34 N Y N 0 -3.941 -1.093 0.027
9 C35 C C35 N Y N 0 -4.62 0.099 -0.145
10 C36 C C36 N Y N 0 -3.948 1.301 -0.03
11 C37 C C37 N Y N 0 -2.597 1.312 0.263
12 H10 H H10 N N N 0 0.58 -1.186 -2.154
13 S1 S S1 N Y N 0 2.809 -1.001 0.388
14 C38 C C38 N Y N 0 4.201 0.078 0.363
15 C39 C C39 N Y N 0 3.8 1.256 -0.124
16 H54 H H54 N N N 0 0.04 0.93 -1.202
17 H55 H H55 N N N 0 -0.19 -0.744 1.339
18 H56 H H56 N N N 0 -0.195 1.036 1.298
19 H58 H H58 N N N 0 -4.466 -2.032 -0.063
20 H57 H H57 N N N 0 -2.057 -2.013 0.447
21 H59 H H59 N N N 0 -5.677 0.09 -0.369
22 H60 H H60 N N N 0 -4.479 2.232 -0.164
23 H61 H H61 N N N 0 -2.071 2.251 0.353
24 H62 H H62 N N N 0 5.202 -0.169 0.685
25 H63 H H63 N N N 0 4.468 2.096 -0.243
26 H2 H H2 N N Y 0 0.401 -1.951 -0.688



3WW : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C39 N6 C N sing 1.32 N Y
2 C39 C38 C C doub 1.34 N Y
3 N6 C32 N C doub 1.29 N Y
4 C36 C35 C C doub 1.38 N Y
5 C36 C37 C C sing 1.38 N Y
6 C35 C34 C C sing 1.38 N Y
7 C37 C31 C C doub 1.38 N Y
8 C34 C33 C C doub 1.38 N Y
9 C31 C33 C C sing 1.38 N Y
10 C31 C30 C C sing 1.51 N N
11 C30 C29 C C sing 1.53 N N
12 C38 S1 C S sing 1.76 N Y
13 C32 C29 C C sing 1.51 N N
14 C32 S1 C S sing 1.71 N Y
15 C29 N2 C N sing 1.47 N N
16 N2 H10 N H sing 1.01 N N
17 C29 H54 C H sing 1.09 N N
18 C30 H55 C H sing 1.09 N N
19 C30 H56 C H sing 1.09 N N
20 C33 H57 C H sing 1.08 N N
21 C34 H58 C H sing 1.08 N N
22 C35 H59 C H sing 1.08 N N
23 C36 H60 C H sing 1.08 N N
24 C37 H61 C H sing 1.08 N N
25 C38 H62 C H sing 1.08 N N
26 C39 H63 C H sing 1.08 N N
27 N2 H2 N H sing 1.01 N N



3WW : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
3WW 4x1i Open in New Window Sub-component 2 1