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- ChemComp-4I0: 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4I0
NameName: 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile

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Chemical information

Composition
Formula: C30H34F2N8OS / Number of atoms: 76 / Formula weight: 592.706 / Formal charge: 0
Others

7p0k

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4I0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P0K
History
Create componentJul 1, 2021
Initial releaseJul 13, 2022
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 3.385CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CCC(C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F

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SMILES CANONICAL

CACTVS 3.385CCc1nc2ccc(cn2c1N(C)[C@@H]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[C@@H](F)C6
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CC[C@H](C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F

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InChI

InChI 1.03InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1

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InChIKey

InChI 1.03HIEJMXWIPDOGLP-RCRUUEGKSA-N

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PDB entries

Showing all 1 items

PDB-7p0k:
Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand

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