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Summary Geometry Related PDB entries

Y5J

Summary

Name:	4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C15 H11 Cl N4 O3
Formal charge:	0
Formula weight:	330.726 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits	2.0.7	4-(2-chloranylfuro[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)occ4
InChI	InChI	1.03	InChI=1S/C15H11ClN4O3/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21)
InChIKey	InChI	1.03	CIWSQRPJOUYPNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccoc34
SMILES	CACTVS	3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccoc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)Cl

222415

数据于2024-07-10公开中

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