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Summary Geometry Related PDB entries

R9P

Summary

Name:	8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Formula:	C22 H20 Br Cl N4 O2
Formal charge:	0
Formula weight:	487.777 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	1.7.6	8-bromanyl-2-[2-chloranyl-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4
InChI	InChI	1.03	InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
InChIKey	InChI	1.03	RUIXFIILMZVAAF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
SMILES	CACTVS	3.370	Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br

224931

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