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BioLiP

PDB CCD ID: 4RM
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O2 S
InChI: InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-
InChIKey: NNYRUSJDMFVRJF-JHRGVAJVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccncc3)/S2)CCOC
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=Cc3ccncc3)C(=O)N2CCOC
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccncc3)S2)CCOC
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC
Name:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
ChEMBL: CHEMBL3941909
ZINC: ZINC000584904986
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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