compound 40 [PMID: 10602705]   Click here for help

GtoPdb Ligand ID: 8630

Synonyms: H(3)N(+)CH(CH(2)CH(2)SO(3)(-))CH(SH)CO-Ile-(3-COOH)Pro
Compound class: Synthetic organic
Comment: Compound 40 is reported as an inhibitor of glutamyl aminopeptidase (ENPEP) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 251.58
Molecular weight 483.13
XLogP -3.83
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(C(=O)N1CCC(C1C(=O)O)C(=O)O)NC(=O)C(C(CCS(=O)(=O)O)N)S)C
Isomeric SMILES CC[C@H]([C@@H](C(=O)N1CCC([C@H]1C(=O)O)C(=O)O)NC(=O)[C@@H]([C@@H](CCS(=O)(=O)O)N)S)C
InChI InChI=1S/C17H29N3O9S2/c1-3-8(2)11(19-14(21)13(30)10(18)5-7-31(27,28)29)15(22)20-6-4-9(16(23)24)12(20)17(25)26/h8-13,30H,3-7,18H2,1-2H3,(H,19,21)(H,23,24)(H,25,26)(H,27,28,29)/t8-,9?,10-,11+,12+,13-/m1/s1
InChI Key HUWSZNZAROKDRZ-RRLWZMAJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-1-[(2S,3R)-2-[[(2R,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2,3-dicarboxylic acid
Synonyms Click here for help
H(3)N(+)CH(CH(2)CH(2)SO(3)(-))CH(SH)CO-Ile-(3-COOH)Pro
Database Links Click here for help
ChEMBL Ligand CHEMBL146746
GtoPdb PubChem SID 252166830
PubChem CID 44365325
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