BioLiP

PDB

BioLiP

PDB CCD ID:

XEO

Number of entries in BioLiP:

Chemical formula:

C23 H26 Cl N5 O2

InChI:

InChI=1S/C23H26ClN5O2/c1-16-5-4-8-25-22(16)27-9-11-28(12-10-27)23(31)19-14-29(15-21(30)26(2)3)20-13-17(24)6-7-18(19)20/h4-8,13-14H,9-12,15H2,1-3H3

InChIKey:

IJIUUNBTVRTNNP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccnc1N2CCN(CC2)C(=O)c3cn(c4c3ccc(c4)Cl)CC(=O)N(C)C
CACTVS 3.385	CN(C)C(=O)Cn1cc(C(=O)N2CCN(CC2)c3ncccc3C)c4ccc(Cl)cc14
ACDLabs 12.01	O=C(c1cn(CC(=O)N(C)C)c2cc(Cl)ccc21)N1CCN(CC1)c1ncccc1C

Name:

2-{6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indol-1-yl}-N,N-dimethylacetamide

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).