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BioLiP

PDB CCD ID: BT3
Number of entries in BioLiP: 1
Chemical formula: C32 H37 N3 O3 S
InChI: 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: KEDLOQLGBOISAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1Cc2c3ccc(cc3sc2c4ccc(nc4)OCCN5CCCC5)O)OCCN6CCCC6
CACTVS 3.341Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(sc2c1)c5ccc(OCCN6CCCC6)nc5
ACDLabs 10.04O(c1ccc(cc1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)nc4)CCN6CCCC6
Name:3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
ZINC: ZINC000003832367
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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