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- ChemComp-SKV: 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SKV
NameName: 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C28H28F4N6O4 / Number of atoms: 70 / Formula weight: 588.553 / Formal charge: 0
Others

6w35

Type: non-polymer / PDB classification: HETAIN / Three letter code: SKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W35
History
Create componentMar 10, 2020
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4
OpenEye OEToolkits 2.0.7CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1

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InChIKey

InChI 1.03CDSKRHGFXHZEQL-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-6w35:
A new Autotaxin Inhibitor for the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using DNA-Encoded Chemistry

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