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BioLiP

PDB CCD ID: 0F5
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N5 O2 S
InChI: InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15-
InChIKey: UKPXIONZHWFMAU-MDYDWWASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4/C(=O)NC(=O)S4
CACTVS 3.385N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=C4C(=O)NC(=O)S4
CACTVS 3.385N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3
Name:(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
ChEMBL: CHEMBL2032375
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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