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BioLiP

PDB CCD ID: YIX
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N5 O S
InChI: InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)
InChIKey: PHHKWHBPRKFKKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
OpenEye OEToolkits 1.7.2CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C
CACTVS 3.370CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2
Name:1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea;
CE-159167
ChEMBL: CHEMBL1938764
ZINC: ZINC000003986364
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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