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Summary Geometry Related PDB entries

HY7

Summary

Name:	8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
Formula:	C16 H17 Br N4 O2
Formal charge:	0
Formula weight:	377.236 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-bromo-2-[(4-methylpiperazin-1-yl)methyl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	1.9.2	8-bromanyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2)cc4
InChI	InChI	1.03	InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)
InChIKey	InChI	1.03	OOINHKLROPYETD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
SMILES	CACTVS	3.385	CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br

227111

数据于2024-11-06公开中

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