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- ChemComp-XN3: N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: XN3
NameName: N-[2(R)-hydroxy-1(S)-indanyl]-5-[(2(S)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(S)-hydroxy-2(R)-phenylmethylpentanamide
Synonyms: ANALOGUE OF INDINAVIR DRUG

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Chemical information

Composition
Formula: C38H48N4O6 / Number of atoms: 96 / Formula weight: 656.811 / Formal charge: 0
Others

1k6p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XN3 / Model coordinates PDB-ID: 1K6P
History
Create componentNov 2, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5
CACTVS 3.341CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5ccc6OCOc6c5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5ccc6c(c5)OCO6

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5ccc6OCOc6c5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5ccc6c(c5)OCO6

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InChI

InChI 1.03InChI=1S/C38H48N4O6/c1-38(2,3)40-37(46)31-23-41(21-26-13-14-33-34(18-26)48-24-47-33)15-16-42(31)22-29(43)19-28(17-25-9-5-4-6-10-25)36(45)39-35-30-12-8-7-11-27(30)20-32(35)44/h4-14,18,28-29,31-32,35,43-44H,15-17,19-24H2,1-3H3,(H,39,45)(H,40,46)/t28-,29+,31+,32-,35+/m1/s1

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InChIKey

InChI 1.03BJZTWVIYUGVEFV-OQOOGSQVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-(1,3-benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.0(1S,2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1k6p:
LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE

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