BioLiP

PDB

BioLiP

PDB CCD ID:

K45

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O3 S

InChI:

InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m0/s1

InChIKey:

NNDPMPAUZZKJMK-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
CACTVS 3.385	CN1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 2.0.7	CN1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N

Name:

4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

ChEMBL:

CHEMBL4159634

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).