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Summary Geometry Related PDB entries

34R

Summary

Name:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
Synonyms:	(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
Formula:	C30 H28 N6 O3
Formal charge:	0
Formula weight:	520.582 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
OpenEye OEToolkits	1.7.6	(E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1R)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChI	InChI	1.03	InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1
InChIKey	InChI	1.03	NFQBNKYRVDDBSW-DBQZHCBRSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@H]3c5ccccc5)c1OC
SMILES	CACTVS	3.370	COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5ccccc5)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N

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