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- ChemComp-YED: (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YED
NameName: (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

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Chemical information

Composition
Formula: C34H51N5O7 / Number of atoms: 97 / Formula weight: 641.798 / Formal charge: 0
Others

7ltg

Type: non-polymer / PDB classification: HETAIN / Three letter code: YED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LTG
History
Create componentFeb 23, 2021
Initial releaseMay 5, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C1C(NC(C(NC(C2N(C(C(N1)C(C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4c(n(c3)OC)cccc4
CACTVS 3.385CC[CH](C)[CH]1NC(=O)[CH](Cc2cn(OC)c3ccccc23)NC(=O)[CH](CCCCCC(O)(O)CC)NC(=O)[CH]4CCCCN4C1=O
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)Cc3cn(c4c3cccc4)OC)CCCCCC(CC)(O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(O)(O)CC)NC(=O)[C@H]4CCCCN4C1=O
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc3cn(c4c3cccc4)OC)CCCCCC(CC)(O)O

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InChI

InChI 1.03InChI=1S/C34H51N5O7/c1-5-22(3)29-33(43)38-19-13-11-17-28(38)32(42)35-25(15-8-7-12-18-34(44,45)6-2)30(40)36-26(31(41)37-29)20-23-21-39(46-4)27-16-10-9-14-24(23)27/h9-10,14,16,21-22,25-26,28-29,44-45H,5-8,11-13,15,17-20H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,25-,26-,28+,29-/m0/s1

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InChIKey

InChI 1.03YTTBRMMMZWYPGH-WLUNDFKZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
OpenEye OEToolkits 2.0.7(3~{S},6~{S},9~{S},12~{R})-9-[6,6-bis(oxidanyl)octyl]-3-[(2~{S})-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

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PDB entries

Showing all 1 items

PDB-7ltg:
STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN

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