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BioLiP

PDB CCD ID: R39
Number of entries in BioLiP: 1
Chemical formula: C27 H35 N5 O3
InChI: InChI=1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)C(C)(C)C
ACDLabs 10.04O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCCN4CCOCC4
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea
ChEMBL: CHEMBL101035
ZINC: ZINC000013474656
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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