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- ChemComp-E04: 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E04
NameName: 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran

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Chemical information

Composition
Formula: C25H33NO3 / Number of atoms: 62 / Formula weight: 395.534 / Formal charge: 0
Others

1zq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E04 / Model coordinates PDB-ID: 1ZQ5
History
Create componentJun 1, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04O=C(N)c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C)(C)CC4)C
CACTVS 3.341CC1(C)CC[C]2(CC[CH]3[CH]4CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O
OpenEye OEToolkits 1.5.0CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O
OpenEye OEToolkits 1.5.0CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C

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InChI

InChI 1.03InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1

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InChIKey

InChI 1.03YVAJWBACBRSVPR-NDUHRLLKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-3',4',5',6,6',7,8,9,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,2'-pyran]-3-carboxamide
OpenEye OEToolkits 1.5.0(8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1zq5:
Crystal structure of human androgenic 17beta-hydroxysteroid dehydrogenase type 5 in complexed with a potent inhibitor EM1404

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