6QB

1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

Created:	2016-05-23
Last modified:	2016-07-06

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3 entries where 6QB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	17

2D diagram of 6QB

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Chemical Component Summary
Name	1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Systematic Name (OpenEye OEToolkits)	1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Formula	C₂₁ H₁₈ Cl F N₆ O₂
Molecular Weight	440.858
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
SMILES	OpenEye OEToolkits	2.0.5	Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(CO)c4ccc(c(c4)F)Cl
Canonical SMILES	CACTVS	3.385	Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4
Canonical SMILES	OpenEye OEToolkits	2.0.5	Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(c(c4)F)Cl
InChI	InChI	1.03	InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
InChIKey	InChI	1.03	RZUOCXOYPYGSKL-GOSISDBHSA-N

Drug Info: DrugBank

DrugBank ID	DB15281
Name	Ravoxertinib
Groups	investigational
Description	Ravoxertinib is under investigation in clinical trial NCT01875705 (A Dose-Escalation Study of GDC-0994 in Patients With Locally Advanced or Metastatic Solid Tumors).
Synonyms	Ravoxertinib
Categories	Antineoplastic Agents Enzyme Inhibitors Protein Kinase Inhibitors Pyridines
CAS number	1453848-26-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3544964
PubChem	71727581
ChEMBL	CHEMBL3544964

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.