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93J : Summary
Code
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93J
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One-letter code
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X
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Molecule name
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(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
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Systematic names
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Formula
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C24 H23 Cl F N5 O2
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Formal charge
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0
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Molecular weight
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467.923 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N |
SMILES
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CACTVS |
3.385 |
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F |
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IUPAC InChI | InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ |
IUPAC InChI key | WVUNYSQLFKLYNI-AATRIKPKSA-N |
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wwPDB Information |
Atom count
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56 (33 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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2017-04-03
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Last modified at
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2017-08-18
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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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