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BioLiP

PDB CCD ID: 1AW
Number of entries in BioLiP: 3
Chemical formula: C20 H23 N5 O
InChI: InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKey: DHNYNLNKNQJSHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3
ACDLabs 10.04O=C(Nc1ccccc1)Nc3cc(nn3c2cc(ccc2)N)C(C)(C)C
Name:1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea;
1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea
ChEMBL: CHEMBL87580
DrugBank: DB06883
ZINC: ZINC000013474626
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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