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- ChemComp-QNH: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QNH
NameName: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine

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Chemical information

Composition
Formula: C24H29F3N6 / Number of atoms: 62 / Formula weight: 458.522 / Formal charge: 0
Others

6zor

Type: non-polymer / PDB classification: HETAIN / Three letter code: QNH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZOR
History
Create componentJul 8, 2020
Initial releaseJan 20, 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

CACTVS 3.385CCCN1CC(C1)Nc2ccc(nc2)[CH]3N(CC(F)(F)F)[CH](C)Cc4c3ccc5[nH]ncc45
OpenEye OEToolkits 2.0.7CCCN1CC(C1)Nc2ccc(nc2)C3c4ccc5c(c4CC(N3CC(F)(F)F)C)cn[nH]5

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SMILES CANONICAL

CACTVS 3.385CCCN1CC(C1)Nc2ccc(nc2)[C@H]3N(CC(F)(F)F)[C@H](C)Cc4c3ccc5[nH]ncc45
OpenEye OEToolkits 2.0.7CCCN1CC(C1)Nc2ccc(nc2)[C@@H]3c4ccc5c(c4C[C@H](N3CC(F)(F)F)C)cn[nH]5

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InChI

InChI 1.03InChI=1S/C24H29F3N6/c1-3-8-32-12-17(13-32)30-16-4-6-22(28-10-16)23-18-5-7-21-20(11-29-31-21)19(18)9-15(2)33(23)14-24(25,26)27/h4-7,10-11,15,17,23,30H,3,8-9,12-14H2,1-2H3,(H,29,31)/t15-,23+/m1/s1

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InChIKey

InChI 1.03FWSFTJSCWGLGOE-CMJOXMDJSA-N

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PDB entries

Showing all 1 items

PDB-6zor:
Oestrogen receptor ligand binding domain in complex with compound 28

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