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- ChemComp-H66: 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: H66
NameName: 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide

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Chemical information

Composition
Formula: C21H31N5OS2 / Number of atoms: 60 / Formula weight: 433.634 / Formal charge: 0
Others

6vux

Type: non-polymer / PDB classification: HETAIN / Three letter code: H66 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VUX
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 12.01Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC
CACTVS 3.385CC[CH]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23
OpenEye OEToolkits 2.0.7CCC1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23
OpenEye OEToolkits 2.0.7CC[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1

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InChI

InChI 1.03InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1

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InChIKey

InChI 1.03CUJZAMRWOQMHTO-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.72-[[(7~{S})-4-azanyl-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-~{N}-(2-piperidin-1-ylethyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6vux:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT388

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