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- ChemComp-BT1: {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: BT1
NameName: {2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[B]thiophen-3-yl}-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-methanone

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Chemical information

Composition
Formula: C32H35N3O3S / Number of atoms: 74 / Formula weight: 541.704 / Formal charge: 0
Others

1d3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BT1 / Model coordinates PDB-ID: 1D3T
History
Create componentOct 11, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(c1c4ccccc4sc1c3ccc(OCCN2CCCC2)cc3)c6ccc(OCCN5CCCC5)nc6
CACTVS 3.341O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)OCCN6CCCC6

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SMILES CANONICAL

CACTVS 3.341O=C(c1ccc(OCCN2CCCC2)nc1)c3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)C(=O)c5ccc(nc5)OCCN6CCCC6

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZWXFJUPNUWRODU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone
OpenEye OEToolkits 1.5.0[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-1d3t:
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 1

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