BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4Q

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N4 O2 S

InChI:

InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3

InChIKey:

SYYJMVYSNRQKME-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl
CACTVS 3.385	Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12

Name:

5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide

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).