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- ChemComp-ECO: ESTRADIOL-6 CARBOXYL-METHYL-OXIME -

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Basic information

EntryDatabase: PDB chemical components / ID: ECO
NameName: estradiol-6 carboxyl-methyl-oxime

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Chemical information

Composition
Formula: C20H25NO5 / Number of atoms: 51 / Formula weight: 359.416 / Formal charge: 0
Others

1jnh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECO / Model coordinates PDB-ID: 1JNH
History
Create componentOct 18, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O

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InChI

InChI 1.03InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1

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InChIKey

InChI 1.03AWARIMYXKAIIGO-FIIMHDCBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({[(6E,9beta,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene]amino}oxy)acetic acid
OpenEye OEToolkits 1.5.02-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid

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PDB entries

Showing all 1 items

PDB-1jnh:
Crystal Structure of Fab-Estradiol Complexes

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