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CQA : Summary
Code
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CQA
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One-letter code
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X
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Molecule name
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4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL
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Systematic names
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Formula
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C20 H22 Cl N3 O
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Formal charge
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0
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Molecular weight
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355.861 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC |
SMILES
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CACTVS |
3.341 |
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl |
Canonical SMILES
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CACTVS |
3.341 |
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl |
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IUPAC InChI | InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) |
IUPAC InChI key | OVCDSSHSILBFBN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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47 (25 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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HETAD
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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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2005-08-31
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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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