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BioLiP

PDB CCD ID: CWZ
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N4 S
InChI: InChI=1S/C27H28N4S/c1-4-22(17-29-12-9-21-6-3-11-28-16-21)14-24(7-1)25-8-2-5-23(15-25)18-31-13-10-26-27(19-31)32-20-30-26/h1-8,11,14-16,20,29H,9-10,12-13,17-19H2
InChIKey: WPEZKMWVHQXQCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5
ACDLabs 12.01n1c2c(sc1)CN(CC2)Cc5cccc(c3cccc(c3)CNCCc4cccnc4)c5
CACTVS 3.385C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3
Name:N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine
ZINC: ZINC000098208769
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).
  • 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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