BioLiP

PDB

BioLiP

PDB CCD ID:

G3S

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O4 S

InChI:

InChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)

InChIKey:

GQIBDPIOEBGNHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12
ACDLabs 12.01	C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3
OpenEye OEToolkits 2.0.6	CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=O)O

Name:

4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid

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).