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Summary Geometry Related PDB entries

XRA

Summary

Name:	2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
Synonyms:	Prazosin
Formula:	C19 H21 N5 O4
Formal charge:	0
Formula weight:	383.401 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone
OpenEye OEToolkits	1.7.0	[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4
SMILES_CANONICAL	CACTVS	3.370	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
SMILES	CACTVS	3.370	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4
SMILES	OpenEye OEToolkits	1.7.0	COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4
InChI	InChI	1.03	InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
InChIKey	InChI	1.03	IENZQIKPVFGBNW-UHFFFAOYSA-N

218196

數據於2024-04-10公開中

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