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Summary Geometry Related PDB entries

59B

Summary

Name:	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
Formula:	C19 H17 N7 O2
Formal charge:	0
Formula weight:	375.384 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
OpenEye OEToolkits	1.9.2	morpholin-4-yl-[4-([1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
InChI	InChI	1.03	InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
InChIKey	InChI	1.03	HWBRIQBWLONMBS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2
SMILES	CACTVS	3.385	O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5

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数据于2024-07-17公开中

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