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- ChemComp-CKV: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKV
NameName: N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide

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Chemical information

Composition
Formula: C34H34F3N3O3S / Number of atoms: 78 / Formula weight: 621.712 / Formal charge: 0
Others

6b3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B3F
History
Create componentSep 27, 2017
Initial releaseJan 3, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6CC1CN(C(CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.6C[C@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1

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InChIKey

InChI 1.03WYXLVNGAPMCPRL-FIPFOOKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
OpenEye OEToolkits 2.0.6~{N}-[3-fluoranyl-2-[2-[(2~{S},5~{S})-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl]phenyl]-3,3-bis(4-fluorophenyl)propanamide

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PDB entries

Showing all 1 items

PDB-6b3f:
Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide

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