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- ChemComp-XK2: [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[... -

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Basic information

EntryDatabase: PDB chemical components / ID: XK2
NameName: [4R-(4alpha,5alpha,6beta,7beta)]-hexahydro-5,6-dihydroxy-1,3-bis[2-naphthyl-methyl]-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one

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Chemical information

Composition
Formula: C41H38N2O3 / Number of atoms: 84 / Formula weight: 606.752 / Formal charge: 0
Others

1hvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XK2 / Model coordinates PDB-ID: 1HVR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C1N(C(C(O)C(O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc5)Cc7cc6ccccc6cc7
CACTVS 3.341O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[CH]1Cc7ccccc7
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[C@@H]1Cc7ccccc7
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O

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InChI

InChI 1.03InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1

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InChIKey

InChI 1.03VUYPJDFAKYXJEV-WESAGZJESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
OpenEye OEToolkits 1.5.0(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-4,7-bis(phenylmethyl)-1,3-diazepan-2-one

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PDB entries

Showing all 1 items

PDB-1hvr:
RATIONAL DESIGN OF POTENT, BIOAVAILABLE, NONPEPTIDE CYCLIC UREAS AS HIV PROTEASE INHIBITORS

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