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Summary Geometry Related PDB entries

3OV

Summary

Name:	6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
Formula:	C34 H33 F N6 O5
Formal charge:	0
Formula weight:	624.661 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits	1.7.6	6-(dimethylamino)-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C=Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C)N6CCOCC6
InChI	InChI	1.03	InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)
InChIKey	InChI	1.03	PCVMXQPADBQRFE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6
SMILES	CACTVS	3.385	CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)N(C)C
SMILES	OpenEye OEToolkits	1.7.6	CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)N(C)C

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