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BioLiP

PDB CCD ID: 57V
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N5 O S
InChI: InChI=1S/C17H17N5OS/c1-2-19-16(23)22-17-21-14(8-7-12-5-3-9-18-11-12)15(24-17)13-6-4-10-20-13/h3-11,20H,2H2,1H3,(H2,19,21,22,23)/b8-7+
InChIKey: KXSSNSOHTLLWNT-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)Nc1sc(c2[nH]ccc2)c(C=Cc3cccnc3)n1
CACTVS 3.385CCNC(=O)Nc1sc(c2[nH]ccc2)c(/C=C/c3cccnc3)n1
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)/C=C/c3cccnc3
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)C=Cc3cccnc3
ACDLabs 12.01O=C(NCC)Nc2sc(c(\C=C\c1cccnc1)n2)c3nccc3
Name:1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
ChEMBL: CHEMBL3736029
ZINC: ZINC000263620681
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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