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Summary Geometry Related PDB entries

A1EFR

Summary

Name:	(2~{S})-1-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-ol
Formula:	C24 H32 N2 O3
Formal charge:	0
Formula weight:	396.522 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-1-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H32N2O3/c1-3-7-20-10-11-23(24(16-20)28-2)29-19-22(27)18-26-14-12-25(13-15-26)17-21-8-5-4-6-9-21/h3-11,16,22,27H,12-15,17-19H2,1-2H3/b7-3+/t22-/m0/s1
InChIKey	InChI	1.06	GXTSPQLTLPKKOH-RJOTYRNVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(\C=C\C)ccc1OC[C@@H](O)CN2CCN(CC2)Cc3ccccc3
SMILES	CACTVS	3.385	COc1cc(C=CC)ccc1OC[CH](O)CN2CCN(CC2)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C/C=C/c1ccc(c(c1)OC)OC[C@H](CN2CCN(CC2)Cc3ccccc3)O
SMILES	OpenEye OEToolkits	2.0.7	CC=Cc1ccc(c(c1)OC)OCC(CN2CCN(CC2)Cc3ccccc3)O

250359

PDB entries from 2026-03-11

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