A1IRR

(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

Created:	2024-10-09
Last modified:	2025-04-16

Find Related PDB Entry
2 entries where A1IRR 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	56
Chiral Atom Count	3
Bond Count	58
Aromatic Bond Count	12

2D diagram of A1IRR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
Formula	C₂₃ H₂₆ N₂ O₄ S
Molecular Weight	426.529
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc(cc1)[CH]2CC[CH](N2C(=O)CNC(=O)[CH](S)Cc3ccccc3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C2CCC(N2C(=O)CNC(=O)C(Cc3ccccc3)S)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@@H](S)Cc3ccccc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccccc3)S)C(=O)O
InChI	InChI	1.06	InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1
InChIKey	InChI	1.06	LQAZEFOQORVDKT-AABGKKOBSA-N

Related Resource References

Resource Name	Reference
PubChem	44321610
ChEMBL	CHEMBL315037

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.