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BioLiP

PDB CCD ID: N4Z
Number of entries in BioLiP: 2
Chemical formula: C28 H27 Cl F2 N8 O5 S
InChI: InChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1
InChIKey: QJIMSJUUARCROQ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3NC(c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C
CACTVS 3.385COc1nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3N[C@@H](c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C
CACTVS 3.385COc1nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
Name:~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
ChEMBL: CHEMBL4446126
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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