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- ChemComp-PXI: 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: PXI
NameName: 4-{[4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-12-ethyl-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione

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Chemical information

Composition
Formula: C25H43NO6 / Number of atoms: 75 / Formula weight: 453.612 / Formal charge: 0
Others

2c6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PXI / Model coordinates PDB-ID: 2C6H
History
Create componentNov 9, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C
CACTVS 3.341CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H](\C=C\C(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C

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InChI

InChI 1.03InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16+,17+,18-,19-,21-,22+,23+,25-/m1/s1

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InChIKey

InChI 1.03DZGHWPQKGWXOHD-OYZFACIPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S,5S,7S,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-L-xylo-hexopyranoside
OpenEye OEToolkits 1.5.0(3R,4S,5S,7S,9E,11R,12R)-4-[(2R,3S,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

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PDB entries

Showing all 5 items

PDB-2c6h:
Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1)

PDB-2ca0:
Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1)

PDB-2cd8:
Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1)

PDB-2vz7:
Crystal structure of the YC-17-bound PikC D50N mutant

PDB-7xbn:
Crystal Structure of YC-17-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238

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