BioLiP

PDB

BioLiP

PDB CCD ID:

9CK

Number of entries in BioLiP:

Chemical formula:

C19 H22 Br N5 O2

InChI:

InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)

InChIKey:

CDUGYVAEBXUUHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br

Name:

1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea

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).