BioLiP

PDB

BioLiP

PDB CCD ID:

R24

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]
CACTVS 3.341	Cc1ccc(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, Lydia 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).