BioLiP

PDB

BioLiP

PDB CCD ID:

P35

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O4 S

InChI:

InChI=1S/C19H23N3O4S/c23-17-3-4-19(18(24)10-17)27(25,26)22-11-13-1-2-16(9-14(13)12-22)21-15-5-7-20-8-6-15/h1-4,9-10,15,20-21,23-24H,5-8,11-12H2

InChIKey:

HQHMYMINMCVYMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc2c(cc1NC3CCNCC3)CN(C2)S(=O)(=O)c4ccc(cc4O)O
CACTVS 3.385	Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(NC4CCNCC4)cc3C2
ACDLabs 12.01	c1cc(O)cc(c1S(=O)(N2Cc3ccc(cc3C2)NC4CCNCC4)=O)O

Name:

4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol

ChEMBL:

CHEMBL4091824

ZINC:

ZINC000584905679

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).