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BioLiP Library

PDB CCD ID: 6HR
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O S
InChI: InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)
InChIKey: KHYLEUBWCWVZDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccccc1c2cc(ccc2C)Nc3nc(cs3)CCCO
ACDLabs 12.01Cc1ccccc1c2c(ccc(c2)Nc3nc(CCCO)cs3)C
CACTVS 3.385Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C
Name:3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol
ChEMBL: CHEMBL3819367
ZINC: ZINC000584904735
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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