BioLiP

PDB

BioLiP

PDB CCD ID:

39Z

Number of entries in BioLiP:

Chemical formula:

C14 H12 N2 O2

InChI:

InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1

InChIKey:

VWQVBIPGKIAUGA-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2N=C1C=CC(O)=CC1=C2C(c3cccn3)C
CACTVS 3.341	C[C@@H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
CACTVS 3.341	C[CH](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
OpenEye OEToolkits 1.5.0	CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O

Name:

5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE

DrugBank:

DB07033

ZINC:

ZINC000016052361

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).