A1A3R

(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine

Created:	2024-08-29
Last modified:	2024-11-06

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1 entries where A1A3R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	2
Bond Count	30
Aromatic Bond Count	5

2D diagram of A1A3R

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Chemical Component Summary
Name	(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine
Systematic Name (OpenEye OEToolkits)	(2~{S},5~{R})-4-[(5-chloranyl-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethyl-morpholine
Formula	C₉ H₁₄ Cl N₃ O S
Molecular Weight	247.745
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1COC(C)CN1Cc1nnsc1Cl
SMILES	CACTVS	3.385	C[CH]1CN(Cc2nnsc2Cl)[CH](C)CO1
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(C(CO1)C)Cc2c(snn2)Cl
Canonical SMILES	CACTVS	3.385	C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl
InChI	InChI	1.06	InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKey	InChI	1.06	WFCPFRCXTJZDAM-RQJHMYQMSA-N

Related Resource References

Resource Name	Reference
PubChem	93043574

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.