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Summary Geometry Related PDB entries

C07

Summary

Name:	1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
Formula:	C18 H18 N4 O2
Formal charge:	0
Formula weight:	322.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
OpenEye OEToolkits	1.7.6	1-azanyl-5-(2-methyl-5-oxidanyl-phenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4
InChI	InChI	1.03	InChI=1S/C18H18N4O2/c1-10-6-7-11(23)8-14(10)22-17-15(16(19)20-9-21-17)12-4-2-3-5-13(12)18(22)24/h6-9,23H,2-5H2,1H3,(H2,19,20,21)
InChIKey	InChI	1.03	ZQQZSFIPDUAFMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(N)ncnc24
SMILES	CACTVS	3.370	Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(N)ncnc24
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCCC4)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCCC4)O

222415

건을2024-07-10부터공개중

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