BioLiP

PDB

BioLiP

PDB CCD ID:

MX9

Number of entries in BioLiP:

Chemical formula:

C17 H15 N O4

InChI:

InChI=1S/C17H15NO4/c1-10-4-2-5-11(8-10)9-22-17(21)13-7-3-6-12-14(13)18-16(20)15(12)19/h2-8,15,19H,9H2,1H3,(H,18,20)/t15-/m1/s1

InChIKey:

BWTXNZHOZOMCDB-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)COC(=O)c2cccc3c2NC(=O)C3O
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)COC(=O)c2cccc3c2NC(=O)[C@@H]3O
ACDLabs 12.01	Cc1cccc(c1)COC(=O)c1cccc2c1NC(=O)C2O
CACTVS 3.385	Cc1cccc(COC(=O)c2cccc3[CH](O)C(=O)Nc23)c1
CACTVS 3.385	Cc1cccc(COC(=O)c2cccc3[C@@H](O)C(=O)Nc23)c1

Name:

(3-methylphenyl)methyl (3R)-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).