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- ChemComp-CTF: (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: CTF
NameName: (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
Synonyms: 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy

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Chemical information

Composition
Formula: C21H28N2O4S / Number of atoms: 56 / Formula weight: 404.523 / Formal charge: 0
Others

3bet

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CTF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BET
History
Create componentNov 22, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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=S(=O)(Oc1cc3c(cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N
CACTVS 3.341COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)CC#N
OpenEye OEToolkits 1.5.0CC12CCC3c4cc(c(cc4CCC3C1CCC2CC#N)OS(=O)(=O)N)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)CC#N
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2CC#N)OS(=O)(=O)N)OC

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InChI

InChI 1.03InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1

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InChIKey

InChI 1.03NTSPHKOMJMBWOU-NNKXXINSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
OpenEye OEToolkits 1.5.0[(8S,9S,13R,14S,17R)-17-(cyanomethyl)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

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PDB entries

Showing all 1 items

PDB-3bet:
Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution

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