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Summary Geometry Related PDB entries

BT2

Summary

Name:	3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE
Formula:	C33 H38 N2 O2 S
Formal charge:	0
Formula weight:	526.732 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[2-(4-{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine
OpenEye OEToolkits	1.5.0	1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1)Cc2c5ccccc5sc2c4ccc(OCCN3CCCC3)cc4)CCN6CCCC6
SMILES_CANONICAL	CACTVS	3.341	C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2
SMILES	CACTVS	3.341	C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5ccc(cc5)OCCN6CCCC6
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5ccc(cc5)OCCN6CCCC6
InChI	InChI	1.03	InChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2
InChIKey	InChI	1.03	MBVYSLWWSSHIRS-UHFFFAOYSA-N

222926

数据于2024-07-24公开中

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