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- ChemComp-LRQ: Bridged tetracyclic indole -

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Basic information

EntryDatabase: PDB chemical components / ID: LRQ
NameName: Bridged tetracyclic indole

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Chemical information

Composition
Formula: C27H27F3N2O2 / Number of atoms: 61 / Formula weight: 468.511 / Formal charge: 0
Others

6sq0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LRQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SQ0
History
Create componentSep 3, 2019
Initial releaseOct 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC(C)(F)CN1[CH]2CCC[C]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(C=CC(O)=O)cc5F
OpenEye OEToolkits 2.0.7CC(C)(CN1C2CCCC1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)C=CC(=O)O)F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(F)CN1[C@@H]2CCC[C@]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(/C=C/C(O)=O)cc5F
OpenEye OEToolkits 2.0.7CC(C)(CN1[C@@H]2CCC[C@]1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)/C=C/C(=O)O)F)F

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InChI

InChI 1.03InChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1

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InChIKey

InChI 1.03XPULPVUOUDRKNB-SAEWTEAUSA-N

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PDB entries

Showing all 1 items

PDB-6sq0:
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8)

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