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- ChemComp-5YR: 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5YR
NameName: 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide

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Chemical information

Composition
Formula: C32H51NO3S / Number of atoms: 88 / Formula weight: 529.817 / Formal charge: 0
Others

7n9o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5YR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N9O
History
Create componentJul 27, 2021
Initial releaseJul 6, 2022
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 12.01CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21
CACTVS 3.385CCCN(C)C(=O)CCCCCCCCCS[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
OpenEye OEToolkits 2.0.7CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O

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SMILES CANONICAL

CACTVS 3.385CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
OpenEye OEToolkits 2.0.7CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(ccc2[C@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O

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InChI

InChI 1.03InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1

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InChIKey

InChI 1.03DLPPNYFZXMCJHH-YDJIAOAGSA-N

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SYSTEMATIC NAME

ACDLabs 12.0110-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
OpenEye OEToolkits 2.0.7~{N}-methyl-10-[[(7~{R},8~{R},9~{R},13~{S},14~{S},17~{S})-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]-~{N}-propyl-decanamide

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PDB entries

Showing all 1 items

PDB-7n9o:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15)

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