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- ChemComp-E2B: 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2B
NameName: 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

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Chemical information

Composition
Formula: C26H31NO3 / Number of atoms: 61 / Formula weight: 405.529 / Formal charge: 0
Others

3cx0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CX0
History
Create componentMay 1, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=C(N)c1cc(ccc1)CC5CC4C3C(c2ccc(O)cc2CC3)CCC4(C)C5O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1

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InChIKey

InChI 1.03RSVOVHDOLNWYER-RYZVYYIHSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
OpenEye OEToolkits 1.5.03-[[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

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PDB entries

Showing all 2 items

PDB-3hb4:
17beta-hydroxysteroid dehydrogenase type1 complexed with E2B

PDB-3hb5:
Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead compound for breast cancer therapy

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