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- BIRD-PRD_000899: METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DI... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000899
StatusStatus: REF ONLY
NameMETHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE

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BIRD information

TypePolypeptide / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: inhibitor of beta-secretase 1, EC: 3.4.23.46EC: inhibitor of beta-secretase 1, EC: 3.4.23.46 / Info source: PubMed: 23181502
External info
FamilyPhe-statine containing LAFP-based protease inhibitor

METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE / METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE / METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME) / METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE

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Chemical information

Composition
Formula: C53H67N7O11S / Formula weight: 1010.204
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N1C(C(=O)OC)CCC1)C(N(C(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(C(=O)NC(c2ccccc2)C)cc(NS(=O)(=O)C)c3)Cc4ccccc4)CC(C)C)C)C)Cc5ccccc5
CACTVS 3.370COC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cc(N[S](C)(=O)=O)cc(c4)C(=O)N[CH](C)c5ccccc5
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(Cc3ccccc3)NC(=O)c4cc(cc(c4)NS(=O)(=O)C)C(=O)NC(C)c5ccccc5)O

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)c4cc(N[S](C)(=O)=O)cc(c4)C(=O)N[C@H](C)c5ccccc5
OpenEye OEToolkits 1.7.6C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)NS(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C53H67N7O11S/c1-33(2)26-43(50(65)55-35(4)51(66)59(5)45(28-37-20-13-9-14-21-37)52(67)60-25-17-24-44(60)53(68)71-6)56-47(62)32-46(61)42(27-36-18-11-8-12-19-36)57-49(64)40-29-39(30-41(31-40)58-72(7,69)70)48(63)54-34(3)38-22-15-10-16-23-38/h8-16,18-23,29-31,33-35,42-46,58,61H,17,24-28,32H2,1-7H3,(H,54,63)(H,55,65)(H,56,62)(H,57,64)/t34-,35-,42+,43-,44+,45+,46?/m0/s1

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InChIKey

InChI 1.03JUAAGLFBLRABBL-NABFXUQBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2R)-1-[(2R,5S,8S,12R,13R)-2,13-dibenzyl-12-hydroxy-3,5-dimethyl-8-(2-methylpropyl)-15-(3-[(methylsulfonyl)amino]-5-{[(1S)-1-phenylethyl]carbamoyl}phenyl)-4,7,10,15-tetraoxo-3,6,9,14-tetraazapentadecan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name)
OpenEye OEToolkits 1.7.6methyl (2S)-1-[(2R)-2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(3S,4S)-4-[[3-(methylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]-3-oxidanyl-5-phenyl-pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-4dvf:
Crystal structure of BACE1 with its inhibitor

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