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- ChemComp-POZ: 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1... -

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Basic information

EntryDatabase: PDB chemical components / ID: POZ
NameName: 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol

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Chemical information

Composition
Formula: C37H42F2N8O4 / Number of atoms: 93 / Formula weight: 700.777 / Formal charge: 0
Others

3k1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: POZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K1O
History
Create componentSep 30, 2009
Modify aromatic flagJun 4, 2011
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 11.02O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC4OC(c3ccc(F)cc3F)(CC4)Cn5ncnc5)cc6)CC7)C(CC)C(O)C
CACTVS 3.352CC[CH]([CH](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CC[C](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4
OpenEye OEToolkits 1.7.0CCC(C(C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5CCC(O5)(Cn6cncn6)c7ccc(cc7F)F

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SMILES CANONICAL

CACTVS 3.352CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CC[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4
OpenEye OEToolkits 1.7.0CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@@H]5CC[C@@](O5)(Cn6cncn6)c7ccc(cc7F)F

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InChI

InChI 1.03InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)30-7-5-28(6-8-30)43-16-18-44(19-17-43)29-9-11-31(12-10-29)50-21-32-14-15-37(51-32,22-45-24-40-23-41-45)33-13-4-27(38)20-34(33)39/h4-13,20,23-26,32,35,48H,3,14-19,21-22H2,1-2H3/t26-,32-,35-,37+/m0/s1

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InChIKey

InChI 1.03IEAWASLYDSYMSP-OLBKAPGZSA-N

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SYSTEMATIC NAME

ACDLabs 11.022,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol
OpenEye OEToolkits 1.6.14-[4-[4-[4-[[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

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PDB entries

Showing all 1 items

PDB-3k1o:
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with a potential antichagasic drug, posaconazole

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