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- ChemComp-RNJ: (7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[... -

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Basic information

EntryDatabase: PDB chemical components / ID: RNJ
NameName: (7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C19H26N4S2 / Number of atoms: 51 / Formula weight: 374.567 / Formal charge: 0
Others

6vuu

Type: non-polymer / PDB classification: HETAIN / Three letter code: RNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VUU
History
Create componentFeb 17, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C3)C)N)C4
CACTVS 3.385C[CH]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
OpenEye OEToolkits 2.0.7CC1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2C=C1
OpenEye OEToolkits 2.0.7C[C@H]1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1

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InChI

InChI 1.03InChI=1S/C19H26N4S2/c1-13-6-7-14-15(12-13)25-18-16(14)17(20)21-19(22-18)24-11-5-10-23-8-3-2-4-9-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,22)/t13-/m1/s1

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InChIKey

InChI 1.03NTILTIMGUJTVAB-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7(7~{S})-7-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-7,8-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-6vuu:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1347

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