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- ChemComp-89T: N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89T
NameName: N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine

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Chemical information

Composition
Formula: C17H24N8O3S / Number of atoms: 53 / Formula weight: 420.489 / Formal charge: 0
Others

7w3d

Type: non-polymer / PDB classification: HETAIN / Three letter code: 89T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W3D
History
Create componentDec 1, 2021
Initial releaseSep 7, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COC[CH](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1
OpenEye OEToolkits 2.0.7CC(COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385COC[C@H](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1
OpenEye OEToolkits 2.0.7C[C@@H](COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C17H24N8O3S/c1-11(10-28-4)18-16-8-7-14(23-29(26,27)25(2)3)17(20-16)19-12-5-6-13-15(9-12)22-24-21-13/h5-9,11,23H,10H2,1-4H3,(H2,18,19,20)(H,21,22,24)/t11-/m0/s1

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InChIKey

InChI 1.03YQVOHKBYIBRJBY-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-7w3d:
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine

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