9E0

(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

Created:	2018-03-21
Last modified:	2021-07-21

Find Related PDB Entry
2 entries where 9E0 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	2
Bond Count	29
Aromatic Bond Count	10

2D diagram of 9E0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
Formula	C₁₂ H₁₁ N O₂ S
Molecular Weight	233.286
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O
InChI	InChI	1.03	InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKey	InChI	1.03	DKHFLDXCKWDVMF-UPONEAKYSA-N

Related Resource References

Resource Name	Reference
PubChem	3037261
ChEMBL	CHEMBL320316
ChEBI	CHEBI:79391

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.