BioLiP

PDB

BioLiP

PDB CCD ID:

EZZ

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O2

InChI:

InChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1

InChIKey:

MPCMVISHWIWVIQ-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34
CACTVS 3.385	CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O)c4ccc(O)cc34
OpenEye OEToolkits 2.0.6	CN(C)Cc1c(c2ccccc2[nH]1)C3c4cc(ccc4C(=O)N3)O
OpenEye OEToolkits 2.0.6	CN(C)Cc1c(c2ccccc2[nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O

Name:

(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

ChEMBL:

CHEMBL4796065

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).