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BioLiP Library

PDB CCD ID: L09
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl N5 O2
InChI: InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
InChIKey: NTMADESEDXKNFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cc(nn1)C(C)(C)C)Nc2cc(c(Cl)cc2)COc3cccnc3
CACTVS 3.341CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl
Name:N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
ChEMBL: CHEMBL191598
DrugBank: DB08064
ZINC: ZINC000016051617
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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