ChemComp-EF6: N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide

Basic information

• Entry: Database: PDB chemical components / ID: EF6
• Name: Name: N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide; Synonyms: Indisulam
• Comment: antitumor, inhibitor, medication*YM

Chemical information

Composition

Formula: C₁₄H₁₂ClN₃O₄S₂ / Number of atoms: 36 / Formula weight: 385.846 / Formal charge: 0

Others

6q0w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EF6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q0W

History

Create component	Aug 5, 2019
Modify synonyms	Sep 5, 2019
Initial release	Nov 13, 2019
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: N(S(=O)(c1ccc(cc1)S(N)(=O)=O)=O)c2cccc3c2ncc3Cl
• CACTVS 3.385: N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23
• OpenEye OEToolkits 2.0.7: c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)Cl

SMILES CANONICAL

• CACTVS 3.385: N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23
• OpenEye OEToolkits 2.0.7: c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)Cl

InChI

• InChI 1.03: InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)

InChIKey

• InChI 1.03: SETFNECMODOHTO-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide
• OpenEye OEToolkits 2.0.7: ~{N}1-(3-chloranyl-1~{H}-indol-7-yl)benzene-1,4-disulfonamide

PDB entries

Showing all 3 items

PDB-6q0w:
Structure of DDB1-DDA1-DCAF15 complex bound to Indisulam and RBM39

PDB-6sj7:
Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to RBM39 and Indisulam

PDB-6ud7:
Crystal structure of full-length human DCAF15-DDB1(deltaBPB)-DDA1-RBM39 in complex with indisulam