BioLiP

PDB

BioLiP

PDB CCD ID:

N2X

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br N O3

InChI:

InChI=1S/C17H16BrNO3/c1-2-22-15-6-4-3-5-11(15)10-19-14-8-7-12(18)9-13(14)16(20)17(19)21/h3-9,16,20H,2,10H2,1H3/t16-/m0/s1

InChIKey:

DDTMARFKTVIEHP-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCOc1ccccc1CN1c2ccc(Br)cc2C(O)C1=O
CACTVS 3.385	CCOc1ccccc1CN2C(=O)[C@@H](O)c3cc(Br)ccc23
CACTVS 3.385	CCOc1ccccc1CN2C(=O)[CH](O)c3cc(Br)ccc23
OpenEye OEToolkits 2.0.7	CCOc1ccccc1CN2c3ccc(cc3[C@@H](C2=O)O)Br
OpenEye OEToolkits 2.0.7	CCOc1ccccc1CN2c3ccc(cc3C(C2=O)O)Br

Name:

(3S)-5-bromo-1-[(2-ethoxyphenyl)methyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

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).