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- ChemComp-L75: N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HYDROXY-5-[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: L75
NameName: N-[2(R)-hydroxy-1(S)-indanyl]-2(R)-phenylmethyl-4(S)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(S)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide
Synonyms: L-756,423

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Chemical information

Composition
Formula: C39H48N4O5 / Number of atoms: 96 / Formula weight: 652.822 / Formal charge: 0
Others

1c70

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L75 / Model coordinates PDB-ID: 1C70
History
Create componentJan 4, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / 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)Cc6oc5ccccc5c6
CACTVS 3.341CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5oc6ccccc6c5
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cc6ccccc6o5

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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)Cc5oc6ccccc6c5
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)Cc5cc6ccccc6o5

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InChI

InChI 1.03InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1

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InChIKey

InChI 1.03AOMZDQMIOCTPQP-QHQMVRJISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-(1-benzofuran-2-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-benzofuran-2-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-1c70:
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.

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