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- ChemComp-838: 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: 838
NameName: 18-methoxy-2,11,17-trimethyl-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: C30H44N4O6 / Number of atoms: 84 / Formula weight: 556.694 / Formal charge: 0
Others

5ta4

78O

VAL

ALA

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 838 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TA4 / Subcomponent: 78O, VAL, ALA
History
Create componentSep 12, 2016
Other modificationJan 18, 2017
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 12.01N21C(C(NC(C(NC(=O)C(C)C(CCC=Cc3cc(C(OC(C(N1)CCC2)=O)C)ccc3)OC)C(C)C)=O)C)=O
CACTVS 3.385CO[CH]1CCC=Cc2cccc(c2)[CH](C)OC(=O)[CH]3CCC[N](N3)C(=O)[CH](C)NC(=O)[CH](NC(=O)[CH]1C)C(C)C
OpenEye OEToolkits 1.7.6CC1c2cccc(c2)C=CCCC(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC(N3)C(=O)O1)C)C(C)C)C)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@@](N3)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
OpenEye OEToolkits 1.7.6C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)C)C(C)C)C)OC

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InChI

InChI 1.03InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1

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InChIKey

InChI 1.03BSBCQRNFTUWDHR-GUUAQPORSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
ACDLabs 12.01(2R,5S,11S,14S,17R,18R,21E)-18-methoxy-2,11,17-trimethyl-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-5ta4:
Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A

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