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- ChemComp-K95: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: K95
NameName: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami
Synonyms: KNI-10395

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4r)-N-[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-3-[(2s,3s)-2-Hydroxy-3-{[s-Methyl-N-(Phenylacetyl)-L-Cysteinyl]amino}-4-Phenylbutanoyl]-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxamide (PubChem)
Annotation
External info
Familyallophenylnorstatine containing aspartic protease inhibitors

kynostatin 272 / KNI-764 / KNI-577 ...kynostatin 272 / KNI-764 / KNI-577 / KNI-10772 / KNI-10006 / KNI-10075 / KNI-10562 / KNI-10673 / KNI-10681 / KNI-10683 / KNI-10729 / KNI-10074 / KNI-10265 / KNI-1689 / KNI-10033 / KNI-10395

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Chemical information

Composition
Formula: C37H44N4O6S2 / Number of atoms: 93 / Formula weight: 704.898 / Formal charge: 0
Others

3qvi

PAC

SMC

005

00B

00X

Type: peptide-like / PDB classification: HETAIN / Three letter code: K95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QVI / Subcomponent: PAC, SMC, 005, 00B, 00X
History
Create componentApr 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / ZINC / 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(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4)CSC5(C)C
CACTVS 3.370CSC[CH](NC(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O)NC4c5ccccc5CC4O)C

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SMILES CANONICAL

CACTVS 3.370CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C

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InChI

InChI 1.03InChI=1S/C37H44N4O6S2/c1-37(2)33(35(46)40-31-26-17-11-10-16-25(26)20-29(31)42)41(22-49-37)36(47)32(44)27(18-23-12-6-4-7-13-23)39-34(45)28(21-48-3)38-30(43)19-24-14-8-5-9-15-24/h4-17,27-29,31-33,42,44H,18-22H2,1-3H3,(H,38,43)(H,39,45)(H,40,46)/t27-,28-,29+,31-,32-,33+/m0/s1

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InChIKey

InChI 1.03FCTXMHJXDHGIIN-ACUZRORGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.7.0(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-(2-phenylethanoylamino)propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

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PDB entries

Showing all 2 items

PDB-3qvi:
Crystal structure of KNI-10395 bound histo-aspartic protease (HAP) from Plasmodium falciparum

PDB-5yid:
Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum

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