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- ChemComp-LD1: 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: LD1
NameName: 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one

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Chemical information

Composition
Formula: C18H13N5O2S / Number of atoms: 39 / Formula weight: 363.393 / Formal charge: 0
Others

3vhv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VHV
History
Create componentSep 27, 2011
External linksUniChem / ChemSpider / 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 12.01O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5
CACTVS 3.370O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[CH]3c5ccccc5
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5

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SMILES CANONICAL

CACTVS 3.370O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@H]2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5

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InChI

InChI 1.03InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1

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InChIKey

InChI 1.03PAZOXNQSXSODTC-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.7.26-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-4H-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

PDB-3vhv:
Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist

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