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Summary Geometry Related PDB entries

A1CNG

Summary

Name:	N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine
Formula:	C16 H11 Br F N3 O2
Formal charge:	0
Formula weight:	376.18 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-(3-bromanyl-2-fluoranyl-phenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1cccc(Nc2ncnc3cc4OCCOc4cc32)c1F
InChI	InChI	1.06	InChI=1S/C16H11BrFN3O2/c17-10-2-1-3-11(15(10)18)21-16-9-6-13-14(23-5-4-22-13)7-12(9)19-8-20-16/h1-3,6-8H,4-5H2,(H,19,20,21)
InChIKey	InChI	1.06	MTLUFWWVOINWEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23
SMILES	CACTVS	3.385	Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4

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