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- ChemComp-EM9: N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: EM9
NameName: N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide

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Chemical information

Composition
Formula: C34H54ClNO3 / Number of atoms: 93 / Formula weight: 560.25 / Formal charge: 0
Others

6dtp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DTP
History
Create componentJun 21, 2018
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C
CACTVS 3.385CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13
OpenEye OEToolkits 2.0.6CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)O

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SMILES CANONICAL

CACTVS 3.385CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13
OpenEye OEToolkits 2.0.6CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]([C@]4(CC3)C)O)Cl)O

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InChI

InChI 1.03InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1

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InChIKey

InChI 1.03FQJIZXBCOKNLMR-FTAPQOLWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
OpenEye OEToolkits 2.0.6~{N}-butyl-11-[(7~{R},8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-16-chloranyl-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-~{N}-methyl-undecanamide

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PDB entries

Showing all 1 items

PDB-6dtp:
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH EM139

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