BioLiP

PDB

BioLiP

PDB CCD ID:

N5X

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl N3 O3

InChI:

InChI=1S/C26H26ClN3O3/c1-17-3-4-18(2)24(15-17)30-13-11-29(12-14-30)23-10-7-20(26(32)33)16-22(23)28-25(31)19-5-8-21(27)9-6-19/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)(H,32,33)

InChIKey:

BQXRGKXBCYCKLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(C)c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)Cl)C(=O)O)C

Name:

3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid

ZINC:

ZINC000032946661

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).