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Summary Geometry Related PDB entries

BT3

Summary

Name:	3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
Formula:	C32 H37 N3 O3 S
Formal charge:	0
Formula weight:	543.719 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophene-6-ol
OpenEye OEToolkits	1.5.0	3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)nc4)CCN6CCCC6
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5
SMILES	CACTVS	3.341	Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1Cc2c3ccc(cc3sc2c4ccc(nc4)OCCN5CCCC5)O)OCCN6CCCC6
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1Cc2c3ccc(cc3sc2c4ccc(nc4)OCCN5CCCC5)O)OCCN6CCCC6
InChI	InChI	1.03	InChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-9-27(10-6-24)37-19-17-34-13-1-2-14-34)32(39-30(28)22-26)25-7-12-31(33-23-25)38-20-18-35-15-3-4-16-35/h5-12,22-23,36H,1-4,13-21H2
InChIKey	InChI	1.03	KEDLOQLGBOISAT-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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