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- ChemComp-MSD: 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYAN... -

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Basic information

EntryDatabase: PDB chemical components / ID: MSD
NameName: 1-[2-(3-acetyl-2-hydroxy-6-methoxy-phenyl)-cyclopropyl]-3-(5-cyano-pyridin-2-yl)-thiourea

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Chemical information

Composition
Formula: C19H18N4O3S / Number of atoms: 45 / Formula weight: 382.436 / Formal charge: 0
Others

1iky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MSD / Model coordinates PDB-ID: 1IKY
History
Create componentMay 22, 2001
Modify descriptorJun 4, 2011
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 10.04S=C(Nc1ncc(C#N)cc1)NC3CC3c2c(OC)ccc(C(=O)C)c2O
CACTVS 3.341COc1ccc(C(C)=O)c(O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N
OpenEye OEToolkits 1.5.0CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)C#N)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N
OpenEye OEToolkits 1.5.0CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N)OC

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InChI

InChI 1.03InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1

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InChIKey

InChI 1.03FSRLCMRWYUJTNT-UONOGXRCSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-cyanopyridin-2-yl)thiourea
OpenEye OEToolkits 1.5.01-(5-cyanopyridin-2-yl)-3-[(1R,2R)-2-(3-ethanoyl-2-hydroxy-6-methoxy-phenyl)cyclopropyl]thiourea

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PDB entries

Showing all 1 items

PDB-1iky:
HIV-1 Reverse Transcriptase in Complex with the Inhibitor MSC194

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