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- ChemComp-LJP: N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: LJP
NameName: N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C16H20N4O3S / Number of atoms: 44 / Formula weight: 348.42 / Formal charge: 0
Others

6o1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O1V
History
Create componentFeb 22, 2019
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / PubChem / SureChEMBL / 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 12.01CC1(OC(c3c(C1)c(c(NC(=O)c2ccnn2)s3)C(=O)N)(C)C)C
CACTVS 3.385CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1
OpenEye OEToolkits 2.0.7CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1
OpenEye OEToolkits 2.0.7CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)C

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InChI

InChI 1.03InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)

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InChIKey

InChI 1.03GHTGYZMBQPXTCQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(3-aminocarbonyl-5,5,7,7-tetramethyl-4~{H}-thieno[2,3-c]pyran-2-yl)-1~{H}-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6o1v:
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837

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