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- ChemComp-1IY: N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1IY
NameName: N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine

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Chemical information

Composition
Formula: C20H23N5O2S / Number of atoms: 51 / Formula weight: 397.494 / Formal charge: 0
Others

7f5e

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1IY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F5E
History
Create componentJun 26, 2021
Initial releaseJun 29, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C20H23N5O2S/c1-24(2)10-4-11-25-12-8-14-13-15(5-6-17(14)25)18-16-7-9-21-19(16)23-20(22-18)28(3,26)27/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)

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InChIKey

InChI 1.03PNAZPTARVAORJD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7f5e:
Crystal structure of BPTF-BRD with ligand DC-BPi-11 bound

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