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Summary Geometry Related PDB entries

SQO

Summary

Name:	2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C15 H18 N6 O2
Formal charge:	0
Formula weight:	314.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(2-morpholin-4-ylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits	1.5.0	2-(2-morpholin-4-ylethylamino)-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2cc3nc(nc3cc2N=CN1)NCCN4CCOCC4
SMILES_CANONICAL	CACTVS	3.341	O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12
SMILES	CACTVS	3.341	O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O
SMILES	OpenEye OEToolkits	1.5.0	c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O
InChI	InChI	1.03	InChI=1S/C15H18N6O2/c22-14-10-7-12-13(8-11(10)17-9-18-14)20-15(19-12)16-1-2-21-3-5-23-6-4-21/h7-9H,1-6H2,(H2,16,19,20)(H,17,18,22)
InChIKey	InChI	1.03	IQPSZZDLHUVVGO-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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