BioLiP

PDB

BioLiP

PDB CCD ID:

2TJ

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5 O4 S2

InChI:

InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1

InChIKey:

AZCZVIWSFGSHOZ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N
ACDLabs 12.01	O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3
CACTVS 3.385	CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3
OpenEye OEToolkits 1.7.6	CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N
CACTVS 3.385	CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3

Name:

4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide

ChEMBL:

CHEMBL3237993

ZINC:

ZINC000098208271

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).