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Summary Geometry Related PDB entries

I0V

Summary

Name:	(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
Formula:	C30 H38 N2 O2
Formal charge:	0
Formula weight:	458.635 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
OpenEye OEToolkits	2.0.7	(6~{R})-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxy-phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1
InChI	InChI	1.03	InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1
InChIKey	InChI	1.03	SIFNOOUKXBRGGB-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc4C3)cc1
SMILES	CACTVS	3.385	CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[CH]3CCc4cc(O)ccc4C3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2[C@@H]3CCc4cc(ccc4C3)O)OC
SMILES	OpenEye OEToolkits	2.0.7	CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2C3CCc4cc(ccc4C3)O)OC

227344

數據於2024-11-13公開中

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