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- ChemComp-Q3Y: (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q3Y
NameName: (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

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Chemical information

Composition
Formula: C23H21ClFN3O4 / Number of atoms: 53 / Formula weight: 457.882 / Formal charge: 0
Others

6ucg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q3Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UCG
History
Create componentSep 19, 2019
Initial releaseMar 4, 2020
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

ACDLabs 12.01n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O)CC3)O)C(c4c(cccc4C5CC5)Cl)=O
CACTVS 3.385O[CH]1CN(CC[CH]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C(=O)O)F)C5CC5

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H](C4)O)C(=O)O)F)C5CC5

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InChI

InChI 1.03InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1

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InChIKey

InChI 1.03IBIKHMZPHNKTHM-RDTXWAMCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{S},4~{R})-1-[1-(2-chloranyl-6-cyclopropyl-phenyl)carbonyl-4-fluoranyl-indazol-3-yl]-3-oxidanyl-piperidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6ucg:
Retinoic acid receptor-related orphan receptor (ROR) gamma in complex with allosteric compound 28

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