A1A07

(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide

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

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	2
Bond Count	73
Aromatic Bond Count	18

2D diagram of A1A07

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Chemical Component Summary
Name	(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoylamino]propyl]sulfanyl-~{N}-(2-pyridin-3-ylethyl)propanamide
Formula	C₂₉ H₃₁ F₃ N₄ O₃ S
Molecular Weight	572.642
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1
SMILES	CACTVS	3.385	FC(F)(F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C29H31F3N4O3S/c30-29(31,32)28(39)35-19-26(37)36-24(16-21-8-3-1-4-9-21)20-40-25(17-22-10-5-2-6-11-22)27(38)34-15-13-23-12-7-14-33-18-23/h1-12,14,18,24-25H,13,15-17,19-20H2,(H,34,38)(H,35,39)(H,36,37)/t24-,25+/m0/s1
InChIKey	InChI	1.06	GEIFBNQNQIBUCF-LOSJGSFVSA-N

Related Resource References

Resource Name	Reference
PubChem	172640339

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.