IRL 2500   Click here for help

GtoPdb Ligand ID: 3887

Synonyms: IRL-2500 | IRL2500
PDB Ligand
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(C)cc(c1)C(=O)N(C(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)c1ccccc1)C
Isomeric SMILES Cc1cc(C)cc(c1)C(=O)N([C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)c1ccccc1)C
InChI InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
InChI Key UZDORQWMYRRLQV-JHOUSYSJSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Synonyms Click here for help
IRL-2500 | IRL2500
Database Links Click here for help
CAS Registry No. 169545-27-1 (source: Scifinder)
ChEMBL Ligand CHEMBL72410
GtoPdb PubChem SID 178100723
PubChem CID 5311192
RCSB PDB Ligand D2U
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Tocris
IRL-2500
Cat. No. 1838