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- ChemComp-GZI: (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZI
NameName: (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid

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Chemical information

Composition
Formula: C27H34F2N4O3 / Number of atoms: 70 / Formula weight: 500.581 / Formal charge: 0
Others

7qvl

Type: non-polymer / PDB classification: HETAIN / Three letter code: GZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QVL
History
Create componentFeb 4, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 1, 2023
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 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F
OpenEye OEToolkits 2.0.7Cc1c(c(cnc1OCCNCCCF)F)C2c3c(c4ccccc4[nH]3)CC(N2CC(C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@@H](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F
OpenEye OEToolkits 2.0.7Cc1c(c(cnc1OCCNCCCF)F)[C@@H]2c3c(c4ccccc4[nH]3)C[C@H](N2C[C@@H](C)C(=O)O)C

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InChI

InChI 1.06InChI=1S/C27H34F2N4O3/c1-16(27(34)35)15-33-17(2)13-20-19-7-4-5-8-22(19)32-24(20)25(33)23-18(3)26(31-14-21(23)29)36-12-11-30-10-6-9-28/h4-5,7-8,14,16-17,25,30,32H,6,9-13,15H2,1-3H3,(H,34,35)/t16-,17-,25-/m1/s1

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InChIKey

InChI 1.06JMHAEPDWKOSCPH-RYUVBPIJSA-N

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PDB entries

Showing all 1 items

PDB-7qvl:
OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38

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