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Summary Geometry Related PDB entries

PJN

Summary

Name:	(2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one
Formula:	C23 H16 N2 O6
Formal charge:	0
Formula weight:	416.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H16N2O6/c26-18-9-5-4-8-17(18)24-20(14-10-12-16(13-11-14)25(30)31)19(22(28)23(24)29)21(27)15-6-2-1-3-7-15/h1-13,20,26,28H/t20-/m1/s1
InChIKey	InChI	1.03	UQZFYWKUHIJIEJ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1N2[C@H](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES	CACTVS	3.385	Oc1ccccc1N2[CH](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)N(=O)=O)c4ccccc4O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(=O)=O)c4ccccc4O)O

222415

数据于2024-07-10公开中

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