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79Q : Summary
Code
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79Q
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One-letter code
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X
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Molecule name
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3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
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Systematic names
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Formula
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C35 H33 F N4 O4
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Formal charge
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0
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Molecular weight
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592.659 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6 |
SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6 |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6 |
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IUPAC InChI | InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43) |
IUPAC InChI key | JWZSSEWMVYKYKW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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77 (44 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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2016-09-19
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Last modified at
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2017-04-14
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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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