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SummaryGeometryRelated PDB entries

BT1

Summary
Name:{2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANONE
Formula:C32 H35 N3 O3 S
Formal charge:0
Formula weight:541.704 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone
OpenEye OEToolkits1.5.0[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1c4ccccc4sc1c3ccc(OCCN2CCCC2)cc3)c6ccc(OCCN5CCCC5)nc6
SMILES_CANONICALCACTVS3.341O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5
SMILESCACTVS3.341O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)OCCN6CCCC6
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)OCCN6CCCC6
InChIInChI1.03InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2
InChIKeyInChI1.03ZWXFJUPNUWRODU-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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