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II2 : Summary
Code
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II2
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One-letter code
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X
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Molecule name
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5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE
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Systematic names
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Formula
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C20 H15 N3 O2 S
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Formal charge
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0
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Molecular weight
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361.417 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2c1ccc(cc1C(=O)N2c4ccc(Sc3ccc(N)cc3)cc4)N |
SMILES
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CACTVS |
3.352 |
Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N |
Canonical SMILES
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CACTVS |
3.352 |
Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc(cc4C3=O)N |
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IUPAC InChI | InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2 |
IUPAC InChI key | FQQVTDIBUYSVHM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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41 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-05-01
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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