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- ChemComp-HYC: O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADE... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HYC
NameName: O5'-[9-(3,17B-dihydroxy-1,3,5(10)-estratrien-16B-yl)-nonanoyl]adenosine
Synonyms: EM-1745

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Chemical information

Composition
Formula: C37H51N5O7 / Number of atoms: 100 / Formula weight: 677.83 / Formal charge: 0
Others

1i5r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYC / Model coordinates PDB-ID: 1I5R
History
Create componentMar 7, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCCCCCC6CC5C7CCc4cc(O)ccc4C7CCC5(C)C6O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](CCCCCCCCC(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CC(C2O)CCCCCCCCC(=O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)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](CCCCCCCCC(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[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)CCCCCCCCC(=O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O

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InChI

InChI 1.03InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1

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InChIKey

InChI 1.03CKSDYJASHNGOOS-KTXOUVACSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-{9-[(9beta,13alpha,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]nonanoyl}adenosine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate

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PDB entries

Showing all 1 items

PDB-1i5r:
TYPE 1 17-BETA HYDROXYSTEROID DEHYDROGENASE EM1745 COMPLEX

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