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- ChemComp-Q9J: (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9J
NameName: (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide

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Chemical information

Composition
Formula: C17H17N5O2S / Number of atoms: 42 / Formula weight: 355.414 / Formal charge: 0
Others

6ul8

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UL8
History
Create componentOct 7, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O
CACTVS 3.385NC(=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C(C5)O)C(=O)N)ncs2

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(c4n(n3)C[C@@H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2

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InChI

InChI 1.03InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1

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InChIKey

InChI 1.03IYLHBITVRJLWLH-QRTLGDNMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
OpenEye OEToolkits 2.0.7(1~{S},9~{R},11~{S})-5-(1,3-benzothiazol-5-yl)-11-oxidanyl-2,6,7-triazatricyclo[7.2.1.0^{3,7}]dodeca-3,5-diene-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6ul8:
RIP2 kinase catalytic domain complex with (5S,6S,8R)-2-(benzo[d]thiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide

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