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BAX : Summary
Code
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BAX
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One-letter code
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X
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Molecule name
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4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE
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Synonyms
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Sorafenib
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Systematic names
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Formula
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C21 H16 Cl F3 N4 O3
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Formal charge
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0
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Molecular weight
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464.825 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)cc2)c3)NC |
SMILES
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CACTVS |
3.341 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl |
Canonical SMILES
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CACTVS |
3.341 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl |
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IUPAC InChI | InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) |
IUPAC InChI key | MLDQJTXFUGDVEO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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48 (32 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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2004-02-05
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Last modified at
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2020-06-17
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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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