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- ChemComp-7C6: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7C6
NameName: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one

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Chemical information

Composition
Formula: C19H19N3O5S / Number of atoms: 47 / Formula weight: 401.436 / Formal charge: 0
Others

5tio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7C6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TIO
History
Create componentOct 3, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / ZINC / 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 12.01CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO5)(=O)=O)=O
CACTVS 3.385C[CH]1[CH]2[CH](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O
OpenEye OEToolkits 2.0.6CC1C2C(CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H]2[C@H](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2[C@H](CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C

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InChI

InChI 1.03InChI=1S/C19H19N3O5S/c1-11-18-14(13-8-20-6-5-15(13)21(2)19(18)23)9-22(11)28(24,25)12-3-4-16-17(7-12)27-10-26-16/h3-8,11,14,18H,9-10H2,1-2H3/t11-,14+,18+/m0/s1

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InChIKey

InChI 1.03MXNQASHPCAMJHG-UCMVZMLTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one
OpenEye OEToolkits 2.0.6(3~{S},3~{a}~{S},9~{b}~{S})-2-(1,3-benzodioxol-5-ylsulfonyl)-3,5-dimethyl-1,3,3~{a},9~{b}-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one

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PDB entries

Showing all 4 items

PDB-5tin:
Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607

PDB-5tio:
Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607

PDB-5vdh:
Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin

PDB-5vdi:
Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607, Glycine, and Ivermectin

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