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BioLiP

PDB CCD ID: DXO
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N5 S
InChI: InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3
InChIKey: BTBDLXYXRSAUSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C
CACTVS 3.385CSc1nc(nc(n1)c2c(C)cccc2C)N3CCNCC3
OpenEye OEToolkits 1.7.6Cc1cccc(c1c2nc(nc(n2)SC)N3CCNCC3)C
Name:2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE
ChEMBL: CHEMBL3414690
ZINC: ZINC000221483075
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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