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BioLiP

PDB CCD ID: 1RO
Number of entries in BioLiP: 11
Chemical formula: C18 H13 N3 O S2
InChI: InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+
InChIKey: XOLMRFUGOINFDQ-MHWRWJLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C\1N=C(NCc2sccc2)SC\1=C/c3ccc4ncccc4c3
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2nc1)/C=C/3\C(=O)N=C(S3)NCc4cccs4
ACDLabs 12.01O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4
CACTVS 3.370O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3
Name:(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
ChEMBL: CHEMBL261644
ZINC: ZINC000029055954
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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