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- ChemComp-78R: 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 78R
NameName: 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C35H46N4O7 / Number of atoms: 92 / Formula weight: 634.762 / Formal charge: 0
Others

5t9z

78Q

VAL

MTY

Type: peptide-like / PDB classification: HETAIN / Three letter code: 78R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T9Z / Subcomponent: 78Q, VAL, MTY
History
Create componentSep 12, 2016
Other modificationNov 22, 2016
Initial releaseJan 25, 2017
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 12.01N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O
CACTVS 3.385CO[CH]1CCC=Cc2cccc(COC(=O)[CH]3CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(C)C)c2
OpenEye OEToolkits 1.7.6CC1C(CCC=Cc2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C(NC1=O)C(C)C)Cc4cccc(c4)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)Cc4cccc(c4)O)OC

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InChI

InChI 1.03InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1

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InChIKey

InChI 1.03FLZFOCXCNGEIHF-HEPDUKFXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
ACDLabs 12.01(5S,11S,14S,17R,18R,21E)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone

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PDB entries

Showing all 1 items

PDB-5t9z:
Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A

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