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- ChemComp-DP0: Disopyramide -

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Basic information

EntryDatabase: PDB chemical components / ID: DP0
NameName: Disopyramide
Synonyms: (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide

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Chemical information

Composition
Formula: C21H29N3O / Number of atoms: 54 / Formula weight: 339.474 / Formal charge: 0
Others

3apw

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: DP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3APW
History
Create componentNov 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(N)C(c1ncccc1)(c2ccccc2)CCN(C(C)C)C(C)C
CACTVS 3.370CC(C)N(CC[C](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C
OpenEye OEToolkits 1.7.0CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C
OpenEye OEToolkits 1.7.0CC(C)N(CC[C@](c1ccccc1)(c2ccccn2)C(=O)N)C(C)C

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InChI

InChI 1.03InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1

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InChIKey

InChI 1.03UVTNFZQICZKOEM-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide
OpenEye OEToolkits 1.7.0(2S)-4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-yl-butanamide

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PDB entries

Showing all 1 items

PDB-3apw:
Crystal structure of the A variant of human alpha1-acid glycoprotein and disopyramide complex

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