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- ChemComp-GQ8: 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQ8
NameName: 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide

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Chemical information

Composition
Formula: C24H26N6O / Number of atoms: 57 / Formula weight: 414.503 / Formal charge: 0
Others

6ht0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GQ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HT0
History
Create componentOct 2, 2018
Initial releaseOct 17, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2
OpenEye OEToolkits 2.0.6CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2
OpenEye OEToolkits 2.0.6C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6

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InChI

InChI 1.03InChI=1S/C24H26N6O/c1-15-3-2-10-29(15)14-23-27-20-8-5-18(12-21(20)28-23)26-24(31)16-4-9-22-17(11-16)13-25-30(22)19-6-7-19/h4-5,8-9,11-13,15,19H,2-3,6-7,10,14H2,1H3,(H,26,31)(H,27,28)/t15-/m0/s1

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InChIKey

InChI 1.03FTNYJPRHIRILOI-HNNXBMFYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6ht0:
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94

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