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Summary Geometry Related PDB entries

S36

Summary

Name:	3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
Formula:	C19 H21 N O3
Formal charge:	0
Formula weight:	311.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
OpenEye OEToolkits	1.7.6	[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3
InChI	InChI	1.03	InChI=1S/C19H21NO3/c1-12(2)15-9-16(18(22)10-17(15)21)19(23)20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10,12,21-22H,7-8,11H2,1-2H3
InChIKey	InChI	1.03	ZBQGGHXOKIRSAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2
SMILES	CACTVS	3.385	CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2

223532

건을2024-08-07부터공개중

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