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0TO : Summary
Code
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0TO
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One-letter code
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X
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Molecule name
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N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
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Systematic names
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Formula
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C16 H14 Cl N3 O2
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Formal charge
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0
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Molecular weight
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315.754 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2 |
SMILES
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CACTVS |
3.370 |
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl |
Canonical SMILES
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CACTVS |
3.370 |
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl |
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IUPAC InChI | InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20) |
IUPAC InChI key | GFNNBHLJANVSQV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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36 (22 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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2012-06-08
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Last modified at
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2012-06-15
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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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