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Summary Geometry Related PDB entries

1IX

Summary

Name:	(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
Synonyms:	Nedisertib
Formula:	C24 H21 Cl F N5 O3
Formal charge:	0
Formula weight:	481.907 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
InChIKey	InChI	1.06	MOWXJLUYGFNTAL-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(nn1)[C@@H](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
SMILES	CACTVS	3.385	COc1ccc(nn1)[CH](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(nn1)[C@H](c2cc(c(cc2Cl)F)c3c4ccc(cc4ncn3)N5CCOCC5)O
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(nn1)C(c2cc(c(cc2Cl)F)c3c4ccc(cc4ncn3)N5CCOCC5)O

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