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Summary Geometry Related PDB entries

A1L6L

Summary

Name:	~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide
Formula:	C34 H24 F N7 O4
Formal charge:	0
Formula weight:	613.597 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H24FN7O4/c1-41-18-21(17-39-41)30-28(20-4-2-5-23(36)16-20)29-32(37-19-38-33(29)46-30)45-26-13-9-24(10-14-26)40-31(43)27-6-3-15-42(34(27)44)25-11-7-22(35)8-12-25/h2-19H,36H2,1H3,(H,40,43)
InChIKey	InChI	1.06	NCGOROUZONSZHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CC=CN(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7
SMILES	CACTVS	3.385	Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CC=CN(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CC=CN(C5=O)c6ccc(cc6)F)c7cccc(c7)N
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CC=CN(C5=O)c6ccc(cc6)F)c7cccc(c7)N

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