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BioLiP

PDB CCD ID: BT2
Number of entries in BioLiP: 1
Chemical formula: C33 H38 N2 O2 S
InChI: 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: MBVYSLWWSSHIRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C1CCN(C1)CCOc2ccc(Cc3c(sc4ccccc34)c5ccc(OCCN6CCCC6)cc5)cc2
ACDLabs 10.04O(c1ccc(cc1)Cc2c5ccccc5sc2c4ccc(OCCN3CCCC3)cc4)CCN6CCCC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(s2)c3ccc(cc3)OCCN4CCCC4)Cc5ccc(cc5)OCCN6CCCC6
Name:3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE
ChEMBL: CHEMBL77366
ZINC: ZINC000003870909
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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