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BXM : Summary
Code
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BXM
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One-letter code
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X
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Molecule name
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4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
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Systematic names
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Formula
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C34 H37 N5 O4
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Formal charge
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0
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Molecular weight
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579.689 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c4(C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C |
SMILES
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CACTVS |
3.385 |
CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C |
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IUPAC InChI | InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40) |
IUPAC InChI key | WHRCWROQSJHEBV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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80 (43 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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2017-09-01
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Last modified at
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2018-09-07
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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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