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- ChemComp-BZT: 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-E... -

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Basic information

EntryDatabase: PDB chemical components / ID: BZT
NameName: 3-(3-bromo-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[B]thiophen-6-ol

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Chemical information

Composition
Formula: C32H35BrN2O2S / Number of atoms: 73 / Formula weight: 591.601 / Formal charge: 0
Others

1d3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZT / Model coordinates PDB-ID: 1D3D
History
Create componentOct 4, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Brc1c(ccc(c1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)cc4)CN6CCCC6
CACTVS 3.341Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6

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SMILES CANONICAL

CACTVS 3.341Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6

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InChI

InChI 1.03InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2

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InChIKey

InChI 1.03QVDZMCVSIVITGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol
OpenEye OEToolkits 1.5.03-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

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PDB entries

Showing all 1 items

PDB-1d3d:
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZOTHIOPHENE INHIBITOR 4

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