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BioLiP

PDB CCD ID: YN4
Number of entries in BioLiP: 4
Chemical formula: C25 H27 N5 O3 S
InChI: InChI=1S/C25H27N5O3S/c1-2-32-25(31)21-16-28-22-6-5-19(14-20(22)24(21)34-13-3-8-26)33-17-18-4-7-23(29-15-18)30-11-9-27-10-12-30/h4-7,14-16,27H,2-3,9-13,17H2,1H3
InChIKey: BOXNSEIJTUHQDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc3)N4CCNCC4
CACTVS 3.385CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N
Name:ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
ChEMBL: CHEMBL4172252
ZINC: ZINC000584905734
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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