BioLiP

PDB

BioLiP

PDB CCD ID:

3ZU

Number of entries in BioLiP:

Chemical formula:

C15 H12 N2 O3

InChI:

InChI=1S/C15H12N2O3/c1-20-11-6-7-13-12(8-11)15(18)14(17(13)19)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3

InChIKey:

HTBDGBPUYWVYCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+]=2c1ccc(OC)cc1C(=O)C=2c3ccc(N)cc3
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N
CACTVS 3.385	COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(N)cc3

Name:

(2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3H-indol-3-one

ChEMBL:

CHEMBL576451

ZINC:

ZINC000045300864

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).