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- ChemComp-216: [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 216
NameName: [4-R-(4-alpha,6-beta,7-beta]-hexahydro-5,6-di(hydroxy)-1,3-di(allyl)-4,7-bisphenylmethyl)-2H-1,3-diazepinone
Synonyms: XK216

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Chemical information

Composition
Formula: C25H30N2O3 / Number of atoms: 60 / Formula weight: 406.517 / Formal charge: 0
Others

1hwr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 216 / Model coordinates PDB-ID: 1HWR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(N1C/C=C)Cc2ccccc2)Cc3ccccc3)C\C=C
CACTVS 3.341O[CH]1[CH](O)[CH](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[CH]1Cc3ccccc3
OpenEye OEToolkits 1.5.0C=CCN1C(C(C(C(N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@H]1Cc3ccccc3
OpenEye OEToolkits 1.5.0C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1

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InChIKey

InChI 1.03IWJSQELMWLOYSO-LWSSLDFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diprop-2-en-1-yl-1,3-diazepan-2-one
OpenEye OEToolkits 1.5.0(4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-di(prop-2-enyl)-1,3-diazepan-2-one

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PDB entries

Showing all 1 items

PDB-1hwr:
MOLECULAR RECOGNITION OF CYCLIC UREA HIV PROTEASE INHIBITORS

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