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- ChemComp-6VW: (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VW
NameName: (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop
Synonyms: 19-nortestosterone

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Chemical information

Composition
Formula: C18H26O2 / Number of atoms: 46 / Formula weight: 274.398 / Formal charge: 0
Others

5kp4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KP4
History
Create componentJul 6, 2016
Initial releaseSep 7, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / 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

CACTVS 3.385C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O
OpenEye OEToolkits 2.0.5CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 2.0.5C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34

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InChI

InChI 1.03InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

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InChIKey

InChI 1.03NPAGDVCDWIYMMC-IZPLOLCNSA-N

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PDB entries

Showing all 1 items

PDB-5kp4:
Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to 19-nortestosterone

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