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Summary Geometry Related PDB entries

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Summary

Name:	[(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:	C27 H28 N2 O3
Formal charge:	0
Formula weight:	428.523 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits	2.0.7	[(1~{R})-1-[4-[2-(methylamino)ethoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C27H28N2O3/c1-28-15-16-32-23-10-7-19(8-11-23)25-24-12-9-22(30)17-21(24)18-27(13-14-27)29(25)26(31)20-5-3-2-4-6-20/h2-12,17,25,28,30H,13-16,18H2,1H3/t25-/m1/s1
InChIKey	InChI	1.06	KHXUKSQBIZHFOJ-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
SMILES	CACTVS	3.385	CNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
SMILES	OpenEye OEToolkits	2.0.7	CNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

222415

건을2024-07-10부터공개중

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