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- ChemComp-F0A: 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0A
NameName: 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

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Chemical information

Composition
Formula: C27H33NO4 / Number of atoms: 65 / Formula weight: 435.555 / Formal charge: 0
Others

6cgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CGC
History
Create componentFeb 22, 2018
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C
CACTVS 3.385COc1cc2[CH]3CC[C]4(C)[CH](O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C(N)=O
OpenEye OEToolkits 2.0.6CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CCc2cc1O)Cc5cccc(c5)C(N)=O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O)OC

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InChI

InChI 1.03InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1

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InChIKey

InChI 1.03KFWAVTMEQBIVFP-YGIHYSQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
OpenEye OEToolkits 2.0.63-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-2-methoxy-13-methyl-3,17-bis(oxidanyl)-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 1 items

PDB-6cgc:
Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and NADP+

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