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BioLiP

PDB CCD ID: WR8
Number of entries in BioLiP: 0
Chemical formula: C17 H21 N7 S
InChI: InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
InChIKey: KOWHYIUBBFEWRP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5
ACDLabs 12.01CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1
OpenEye OEToolkits 2.0.7CNc1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2
Name:N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-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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