0S6

methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

Created:	2012-05-16
Last modified:	2012-09-07

Find Related PDB Entry
3 entries where 0S6 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	47
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	16

2D diagram of 0S6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₀ H₁₉ Cl N₄ O₂ S
Molecular Weight	414.908
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
SMILES	CACTVS	3.370	COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
Canonical SMILES	CACTVS	3.370	COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
InChI	InChI	1.03	InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
InChIKey	InChI	1.03	GGRCIHACOIMRKY-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3769755
PubChem	59190723
ChEMBL	CHEMBL3769755
ChEBI	CHEBI:83406

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.