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- ChemComp-IQB: N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: IQB
NameName: N-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide
Synonyms: H-89
Commentinhibitor*YM

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Chemical information

Composition
Formula: C20H20BrN3O2S / Number of atoms: 47 / Formula weight: 446.361 / Formal charge: 0
Others

1ydt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IQB / Model coordinates PDB-ID: 1YDT
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 10.04Brc1ccc(cc1)\C=C\CNCCNS(=O)(=O)c2cccc3c2ccnc3
CACTVS 3.341Brc1ccc(C=CCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br

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SMILES CANONICAL

CACTVS 3.341Brc1ccc(/C=C/CNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br

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InChI

InChI 1.03InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

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InChIKey

InChI 1.03ZKZXNDJNWUTGDK-NSCUHMNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide
OpenEye OEToolkits 1.5.0N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

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PDB entries

Showing all 3 items

PDB-1ydt:
STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H89 PROTEIN KINASE INHIBITOR N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE

PDB-3fmd:
Crystal Structure of Human Haspin with an Isoquinoline ligand

PDB-3vqh:
Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89

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