1UG
2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Created: | 2013-06-07 |
Last modified: | 2014-08-06 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 40 |
Chiral Atom Count | 0 |
Bond Count | 44 |
Aromatic Bond Count | 21 |
Chemical Component Summary | |
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Name | 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one |
Systematic Name (OpenEye OEToolkits) | 2-azanyl-5-naphthalen-1-ylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one |
Formula | C20 H14 N4 O S |
Molecular Weight | 358.416 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4 |
SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N |
Canonical SMILES | CACTVS | 3.385 | NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N |
InChI | InChI | 1.03 | InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25) |
InChIKey | InChI | 1.03 | NSASWBYEPOLHJW-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3099581 |
PubChem | 72725330, 135566835 |
ChEMBL | CHEMBL3099581 |