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- ChemComp-CY8: Cyclopamine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CY8
NameName: Cyclopamine
Synonyms: (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
Commentalkaloid*YM

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Chemical information

Composition
Formula: C27H41NO2 / Number of atoms: 71 / Formula weight: 411.62 / Formal charge: 0
Others

4o9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CY8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O9R
History
Create componentJan 7, 2014
Initial releaseMar 5, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / GtoPharmacology / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CCC34)C)C5(C)CC6
CACTVS 3.385C[CH]1CN[CH]2[CH](C)[C]3(CC[CH]4[CH]5CC=C6C[CH](O)CC[C]6(C)[CH]5CC4=C3C)O[CH]2C1
OpenEye OEToolkits 1.7.6CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1

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InChI

InChI 1.03InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

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InChIKey

InChI 1.03QASFUMOKHFSJGL-LAFRSMQTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
OpenEye OEToolkits 1.7.6(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol

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PDB entries

Showing all 3 items

PDB-4o9r:
Human Smoothened Receptor structure in complex with cyclopamine

PDB-5kzy:
Crystal structure of the xenopus Smoothened cysteine-rich domain (CRD) in complex with cyclopamine

PDB-6d32:
Crystal structure of Xenopus Smoothened in complex with cyclopamine

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