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- ChemComp-8VI: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VI
NameName: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide

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Chemical information

Composition
Formula: C24H31N5O3 / Number of atoms: 63 / Formula weight: 437.535 / Formal charge: 0
Others

5g4s

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8VI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G4S
History
Create componentMay 16, 2016
Initial releaseJul 6, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / 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

CACTVS 3.385CCN(C(=O)c1ccccc1OC)c2cc3N(C)C(=O)N(C)c3cc2N4CCNC[CH]4C
OpenEye OEToolkits 1.7.6CCN(c1cc2c(cc1N3CCNCC3C)N(C(=O)N2C)C)C(=O)c4ccccc4OC

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SMILES CANONICAL

CACTVS 3.385CCN(C(=O)c1ccccc1OC)c2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C
OpenEye OEToolkits 1.7.6CCN(c1cc2c(cc1N3CCNC[C@H]3C)N(C(=O)N2C)C)C(=O)c4ccccc4OC

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InChI

InChI 1.03InChI=1S/C24H31N5O3/c1-6-28(23(30)17-9-7-8-10-22(17)32-5)20-13-18-19(27(4)24(31)26(18)3)14-21(20)29-12-11-25-15-16(29)2/h7-10,13-14,16,25H,6,11-12,15H2,1-5H3/t16-/m1/s1

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InChIKey

InChI 1.03WFXIHQFRQPGCCR-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-5g4s:
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide

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