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- ChemComp-2S0: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2S0
NameName: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen
Synonyms: ulipristal acetate
Commentmedication*YM

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Chemical information

Composition
Formula: C30H37NO4 / Number of atoms: 72 / Formula weight: 475.619 / Formal charge: 0
Others

4oar

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2S0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OAR
History
Create componentJan 16, 2014
Modify nameFeb 7, 2014
Modify aromatic flagJun 19, 2014
Initial releaseOct 8, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C5C=C1C(=C3C(CC1)C4C(C)(CC3c2ccc(N(C)C)cc2)C(OC(=O)C)(C(=O)C)CC4)CC5
CACTVS 3.385CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(OC(C)=O)C(C)=O)[CH]4CCC5=CC(=O)CCC5=C24
OpenEye OEToolkits 1.7.6CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=O)[C@@H]4CCC5=CC(=O)CCC5=C24
OpenEye OEToolkits 1.7.6CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

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InChIKey

InChI 1.03OOLLAFOLCSJHRE-ZHAKMVSLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11alpha,13alpha,17beta)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate
OpenEye OEToolkits 1.7.6[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-ethanoyl-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

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PDB entries

Showing all 1 items

PDB-4oar:
Progesterone receptor with bound ulipristal acetate and a peptide from the co-repressor SMRT

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