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Summary Geometry Related PDB entries

S59

Summary

Name:	Ilginatinib
Synonyms:	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
Formula:	C21 H20 F N7
Formal charge:	0
Formula weight:	389.429 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
InChIKey	InChI	1.06	UQTPDWDAYHAZNT-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
SMILES	CACTVS	3.385	C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C

222415

數據於2024-07-10公開中

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