BioLiP

PDB

BioLiP

PDB CCD ID:

MWN

Number of entries in BioLiP:

Chemical formula:

C10 H8 Br N O4

InChI:

InChI=1S/C10H8BrNO4/c1-16-10(15)6-3-4(11)2-5-7(6)12-9(14)8(5)13/h2-3,8,13H,1H3,(H,12,14)/t8-/m1/s1

InChIKey:

CLECANRFNXEJLT-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1cc(Br)cc2[CH](O)C(=O)Nc12
OpenEye OEToolkits 2.0.7	COC(=O)c1cc(cc2c1NC(=O)[C@@H]2O)Br
OpenEye OEToolkits 2.0.7	COC(=O)c1cc(cc2c1NC(=O)C2O)Br
ACDLabs 12.01	O=C(OC)c1cc(Br)cc2c1NC(=O)C2O
CACTVS 3.385	COC(=O)c1cc(Br)cc2[C@@H](O)C(=O)Nc12

Name:

methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate

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).