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Summary Geometry Related PDB entries

SQC

Summary

Name:	3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
Formula:	C20 H19 N3 O3
Formal charge:	0
Formula weight:	349.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
OpenEye OEToolkits	2.0.7	3-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C20H19N3O3/c24-19-17(18(20(19)25)22-13-15-3-1-2-8-21-15)14-4-6-16(7-5-14)23-9-11-26-12-10-23/h1-8,22H,9-13H2
InChIKey	InChI	1.06	PPDXHFIWMLVDEJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4
SMILES	CACTVS	3.385	O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4

227111

數據於2024-11-06公開中

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