BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPG

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O3 S

InChI:

InChI=1S/C23H25N3O3S/c1-17(27)26-13-11-18(16-26)15-25(2)30(28,29)22-9-7-19(8-10-22)21-6-5-20-4-3-12-24-23(20)14-21/h3-10,12,14,18H,11,13,15-16H2,1-2H3/t18-/m1/s1

InChIKey:

ODJLDVQUQRRAAY-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C[CH]1CCN(C1)C(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(C1)CN(C)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3
OpenEye OEToolkits 2.0.7	CC(=O)N1CC[C@@H](C1)CN(C)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3
CACTVS 3.385	CN(C[C@H]1CCN(C1)C(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3

Name:

~{N}-[[(3~{S})-1-ethanoylpyrrolidin-3-yl]methyl]-~{N}-methyl-4-quinolin-7-yl-benzenesulfonamide

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).