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BioLiP

PDB CCD ID: DWY
Number of entries in BioLiP: 1
Chemical formula: C21 H20 B Cl2 N3 O3 S
InChI: InChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
InChIKey: CKUAZJLGUCZSNN-UNOMPAQXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)cc1
CACTVS 3.370OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4)cc1
OpenEye OEToolkits 1.7.6B(c1ccc(cc1)CN2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O
OpenEye OEToolkits 1.7.6B(c1ccc(cc1)CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/S3)(O)O
ACDLabs 12.01Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4CCN(Cc3ccc(B(O)O)cc3)CC4
Name:[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
ZINC: ZINC000169920298
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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