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BioLiP

PDB CCD ID: R24
Number of entries in BioLiP: 2
Chemical formula: C30 H29 N7 O3
InChI: InChI=1S/C30H29N7O3/c1-19-8-10-22(11-9-19)36-28(18-27(35-36)30(2,3)4)34-29(38)33-21-7-5-6-20(16-21)32-26-14-15-31-25-13-12-23(37(39)40)17-24(25)26/h5-18H,1-4H3,(H,31,32)(H2,33,34,38)
InChIKey: CWMPJFRIKZETON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)c3)C(C)(C)C
ACDLabs 10.04[O-][N+](=O)c5cc1c(nccc1Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)cc5
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
ChEMBL: CHEMBL568874
ZINC: ZINC000049680309
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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