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Summary Geometry Related PDB entries

U45

Summary

Name:	3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide
Formula:	C24 H20 N4 O3
Formal charge:	0
Formula weight:	412.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H20N4O3/c25-23(30)22-18-9-1-2-10-19(18)24(31)28(26-22)14-15(29)13-27-20-11-5-3-7-16(20)17-8-4-6-12-21(17)27/h1-12,15,29H,13-14H2,(H2,25,30)/t15-/m1/s1
InChIKey	InChI	1.06	GAPCICIYPZRQFH-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)C1=NN(C[C@H](O)Cn2c3ccccc3c4ccccc24)C(=O)c5ccccc15
SMILES	CACTVS	3.385	NC(=O)C1=NN(C[CH](O)Cn2c3ccccc3c4ccccc24)C(=O)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3ccccc3n2C[C@H](CN4C(=O)c5ccccc5C(=N4)C(=O)N)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3ccccc3n2CC(CN4C(=O)c5ccccc5C(=N4)C(=O)N)O

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