BioLiP

PDB

BioLiP

PDB CCD ID:

2CB

Number of entries in BioLiP:

Chemical formula:

C18 H29 N7 O2 S

InChI:

InChI=1S/C18H29N7O2S/c1-14-18(15(2)24(4)21-14)22-28(26,27)16-5-6-17(20-13-16)19-7-8-25-11-9-23(3)10-12-25/h5-6,13,22H,7-12H2,1-4H3,(H,19,20)

InChIKey:

RLKMGPCSKXTKNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1c(n(nc1C)C)C)c2ccc(nc2)NCCN3CCN(C)CC3
OpenEye OEToolkits 1.9.2	Cc1c(c(n(n1)C)C)NS(=O)(=O)c2ccc(nc2)NCCN3CCN(CC3)C
CACTVS 3.385	CN1CCN(CCNc2ccc(cn2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1

Name:

6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE

ChEMBL:

CHEMBL1951277

ZINC:

ZINC000073199470

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).