 |
9BZ : Summary
Code 
|
9BZ
|
One-letter code
|
X
|
Molecule name
|
(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
|
Systematic names
|
|
Formula
|
C9 H15 N O2 S3
|
Formal charge
|
0
|
Molecular weight
|
265.416 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
CACTVS |
3.385 |
CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC1(C(N2C(S1)CSC2CS)C(=O)O)C |
|
Canonical SMILES
|
CACTVS |
3.385 |
CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC1([C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O)C |
|
IUPAC InChI | InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1 |
IUPAC InChI key | IKSIYRPSHTUWIX-DSYKOEDSSA-N |
|
wwPDB Information |
Atom count
|
30 (15 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2015-11-20
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
