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BioLiP

PDB CCD ID: WAK
Number of entries in BioLiP: 3
Chemical formula: C21 H22 N4 O S
InChI: InChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-/t13-,14+,15-,21-
InChIKey: HEVBCYZPXGZFGS-KDBINBPISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5
CACTVS 3.385O=C1NC(=NC1=Cc2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C=C3C(=O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2
OpenEye OEToolkits 2.0.7c1cc2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2
Name:(4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
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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