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BioLiP

PDB CCD ID: YIW
Number of entries in BioLiP: 1
Chemical formula: C30 H33 N7 O S
InChI: InChI=1S/C30H33N7OS/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)39-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38)
InChIKey: GQJUPNKTYNFBRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2cc(nn2c1ccccc1)C(C)(C)C)NCc5ccccc5Sc3cn4c(nnc4cc3)C(C)C
CACTVS 3.370CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C)cn12
OpenEye OEToolkits 1.7.2CC(C)c1nnc2n1cc(cc2)Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C
Name:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
ChEMBL: CHEMBL1938736
ZINC: ZINC000073223569
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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