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BioLiP

PDB CCD ID: RMG
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N4 S2
InChI: InChI=1S/C19H28N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1-13H2,(H2,20,21,22)
InChIKey: VTSCBVXWAWVRQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4
OpenEye OEToolkits 2.0.7C1CCc2c(sc3c2c(nc(n3)SCCCN4CCCCC4)N)CC1
CACTVS 3.385Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13
Name:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
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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