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CIA : Summary
Code
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CIA
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One-letter code
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X
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Molecule name
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6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE
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Synonyms
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TADALAFIL
CIALIS
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Systematic names
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Formula
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C22 H19 N3 O4
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Formal charge
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0
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Molecular weight
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389.404 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1N(C)CC(=O)N6C1Cc3c2ccccc2nc3C6c4ccc5OCOc5c4 |
SMILES
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CACTVS |
3.341 |
CN1CC(=O)N2[CH](Cc3c([nH]c4ccccc34)[CH]2c5ccc6OCOc6c5)C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5ccc6c(c5)OCO6 |
Canonical SMILES
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CACTVS |
3.341 |
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6 |
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IUPAC InChI | InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 |
IUPAC InChI key | WOXKDUGGOYFFRN-IIBYNOLFSA-N |
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wwPDB Information |
Atom count
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48 (29 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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2003-05-08
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Last modified at
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2020-05-27
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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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