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Summary Geometry Related PDB entries

ZO0

Summary

Name:	4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE
Formula:	C15 H17 F3 N4
Formal charge:	0
Formula weight:	310.317 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
OpenEye OEToolkits	1.9.2	4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3
InChI	InChI	1.03	InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3
InChIKey	InChI	1.03	VCBLSOZPKMFKJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
SMILES	CACTVS	3.385	CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F

223166

数据于2024-07-31公开中

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