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- ChemComp-4C1: N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4C1
NameName: N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide

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Chemical information

Composition
Formula: C32H42N4O8S / Number of atoms: 87 / Formula weight: 642.763 / Formal charge: 0
Others

4yc9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4C1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YC9
History
Create componentFeb 25, 2015
Initial releaseJun 24, 2015
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

ACDLabs 12.01O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2cc(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C
CACTVS 3.385CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
OpenEye OEToolkits 1.9.2CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C

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SMILES CANONICAL

CACTVS 3.385CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
OpenEye OEToolkits 1.9.2CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C

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InChI

InChI 1.03InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3

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InChIKey

InChI 1.03HYQBRUSSCIAOOD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
OpenEye OEToolkits 1.9.2N-[6-[3-[4-(dimethylamino)butoxy]-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4yc9:
Crystal structure of TRIM24 PHD-bromodomain complexed with N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3,4-dimethoxybenzene-1-sulfonamide (8i)

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