BioLiP

PDB

BioLiP

PDB CCD ID:

99X

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O4 S

InChI:

InChI=1S/C18H20N2O4S/c1-2-19-15-8-9-16(13-6-3-7-14(17(13)15)18(19)22)25(23,24)20-10-4-5-12(20)11-21/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1

InChIKey:

LBIMQKNDHURLPV-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4CO
CACTVS 3.385	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH]4CO
CACTVS 3.385	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@@H]4CO
OpenEye OEToolkits 2.0.6	CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H]4CO

Name:

1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one

ChEMBL:

CHEMBL4168104

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).