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- ChemComp-1KQ: 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KQ
NameName: 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

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Chemical information

Composition
Formula: C29H32N6OS / Number of atoms: 69 / Formula weight: 512.669 / Formal charge: 0
Others

7f83

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1KQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F83
History
Create componentJul 2, 2021
Initial releaseJan 19, 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 3.385Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
OpenEye OEToolkits 2.0.7Cc1cc(ncn1)c2ccc3c(c2)CCC3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[C@@H]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
OpenEye OEToolkits 2.0.7Cc1cc(ncn1)c2ccc3c(c2)CC[C@H]3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C

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InChI

InChI 1.03InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1

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InChIKey

InChI 1.03ZIUDADZJCKGWKR-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-7f83:
Crystal Structure of a receptor in Complex with inverse agonist

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