BioLiP

PDB

BioLiP

PDB CCD ID:

6TY

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O2 S

InChI:

InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1

InChIKey:

BDVFVCGFMNCYPV-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3
CACTVS 3.385	C[C@@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 2.0.5	C[C@@H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3
CACTVS 3.385	C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23

Name:

5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline

ChEMBL:

CHEMBL1318551

ZINC:

ZINC000034800306

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).