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Summary Geometry Related PDB entries

TT5

Summary

Name:	[(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:	C31 H34 N2 O3
Formal charge:	0
Formula weight:	482.613 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc2CC3(CC3)N(C(c2cc1)c1ccc(OCCN2CCCCC2)cc1)C(=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C31H34N2O3/c34-26-11-14-28-25(21-26)22-31(15-16-31)33(30(35)24-7-3-1-4-8-24)29(28)23-9-12-27(13-10-23)36-20-19-32-17-5-2-6-18-32/h1,3-4,7-14,21,29,34H,2,5-6,15-20,22H2/t29-/m1/s1
InChIKey	InChI	1.06	BYQGDTXJSFJTRF-GDLZYMKVSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5
SMILES	CACTVS	3.385	Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCCN6CCCCC6
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCCN6CCCCC6

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PDB entries from 2024-07-10

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