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BioLiP

PDB CCD ID: EVZ
Number of entries in BioLiP: 3
Chemical formula: C22 H23 N3 O3 S2
InChI: InChI=1S/C22H23N3O3S2/c1-28-21(27)16-8-10-25(11-9-16)20(26)15-4-2-14(3-5-15)13-29-17-6-7-18-19(12-17)30-22(23)24-18/h2-7,12,16H,8-11,13H2,1H3,(H2,23,24)
InChIKey: PVFJNZMMPKRHCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2
OpenEye OEToolkits 2.0.6COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N
Name:methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
ChEMBL: CHEMBL4441552
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).
  • 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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