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BioLiP

PDB CCD ID: 57U
Number of entries in BioLiP: 2
Chemical formula: C11 H14 N4 O2 S
InChI: InChI=1S/C11H14N4O2S/c1-2-12-10(17)15-11-14-8(6-16)9(18-11)7-4-3-5-13-7/h3-5,13,16H,2,6H2,1H3,(H2,12,14,15,17)
InChIKey: YLSYQKDIZQYYGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)CO
ACDLabs 12.01c2(sc(c1cccn1)c(CO)n2)NC(=O)NCC
CACTVS 3.385CCNC(=O)Nc1sc(c(CO)n1)c2[nH]ccc2
Name:1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
ChEMBL: CHEMBL3735431
ZINC: ZINC000263621285
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)(download the PDF file).
  • 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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