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- ChemComp-R02: {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHO... -

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Basic information

EntryDatabase: PDB chemical components / ID: R02
NameName: {4-[((1S,2S)-2-{[allyl(cyclopropyl)amino]methyl}cyclopropyl)methoxy]phenyl}(4-bromophenyl)methanone

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Chemical information

Composition
Formula: C24H26BrNO2 / Number of atoms: 54 / Formula weight: 440.373 / Formal charge: 0
Others

1h37

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R02 / Model coordinates PDB-ID: 1H37
History
Create componentAug 24, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 10.04Brc1ccc(cc1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4
CACTVS 3.341Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(CC=C)C4CC4)cc2
OpenEye OEToolkits 1.5.0C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4

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SMILES CANONICAL

CACTVS 3.341Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2
OpenEye OEToolkits 1.5.0C=CC[N@@](C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4

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InChI

InChI 1.03InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1

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InChIKey

InChI 1.03ICPGWJRDLWZVKA-WOJBJXKFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-bromophenyl)(4-{[(1S,2S)-2-{[cyclopropyl(prop-2-en-1-yl)amino]methyl}cyclopropyl]methoxy}phenyl)methanone
OpenEye OEToolkits 1.5.0(4-bromophenyl)-[4-[[(1S,2S)-2-[(cyclopropyl-prop-2-enyl-amino)methyl]cyclopropyl]methoxy]phenyl]methanone

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PDB entries

Showing all 1 items

PDB-1h37:
Structures of Human Oxidosqualene Cyclase Inhibitors Bound to an Homologous Enzyme

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