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- ChemComp-6WV: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WV
NameName: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

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Chemical information

Composition
Formula: C24H29NO / Number of atoms: 55 / Formula weight: 347.493 / Formal charge: 0
Others

5krn
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KRN
History
Create componentJul 11, 2016
Initial releaseJan 18, 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

CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2Nc5ccccc5
OpenEye OEToolkits 2.0.5CC12CCC3c4ccc(cc4CCC3C1CCC2Nc5ccccc5)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2Nc5ccccc5
OpenEye OEToolkits 2.0.5C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2Nc5ccccc5)O

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InChI

InChI 1.03InChI=1S/C24H29NO/c1-24-14-13-20-19-10-8-18(26)15-16(19)7-9-21(20)22(24)11-12-23(24)25-17-5-3-2-4-6-17/h2-6,8,10,15,20-23,25-26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,24+/m1/s1

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InChIKey

InChI 1.03KXSGDIXLRIAMPQ-DJCPXJLLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

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PDB entries

Showing all 2 items

PDB-5tld:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol

PDB-5u2b:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide

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