A1A08

(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide

Created:	2024-08-05
Last modified:	2025-01-08

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1 entries where A1A08 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	2
Bond Count	69
Aromatic Bond Count	18

2D diagram of A1A08

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Chemical Component Summary
Name	(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propyl]sulfanyl-~{N}-(3-pyridin-3-ylpropyl)propanamide
Formula	C₂₈ H₃₀ F₃ N₃ O₂ S
Molecular Weight	529.617
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1
SMILES	CACTVS	3.385	FC(F)(F)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C28H30F3N3O2S/c29-28(30,31)27(36)34-24(17-21-9-3-1-4-10-21)20-37-25(18-22-11-5-2-6-12-22)26(35)33-16-8-14-23-13-7-15-32-19-23/h1-7,9-13,15,19,24-25H,8,14,16-18,20H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1
InChIKey	InChI	1.06	XEMIEHOJAVNCBX-LOSJGSFVSA-N

Related Resource References

Resource Name	Reference
PubChem	172640341

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.