BioLiP

PDB

BioLiP

PDB CCD ID:

5MN

Number of entries in BioLiP:

Chemical formula:

C27 H28 N4 O

InChI:

InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)

InChIKey:

JXGJIPHOKSHSAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)cc[nH]5
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4

Name:

~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide

ChEMBL:

CHEMBL3798547

ZINC:

ZINC000263620629

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).