BioLiP

PDB

BioLiP

PDB CCD ID:

AD1

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O3

InChI:

InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1

InChIKey:

RPHLQSHHTJORHI-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CC(C2=CC(=O)C(=O)C=C21)O
ACDLabs 10.04	O=C1C=C2C(=CC1=O)N(CC2O)C
OpenEye OEToolkits 1.5.0	CN1C[C@H](C2=CC(=O)C(=O)C=C21)O
CACTVS 3.341	CN1C[CH](O)C2=CC(=O)C(=O)C=C12
CACTVS 3.341	CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12

Name:

(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

DrugBank:

DB07339

ZINC:

ZINC000001600115

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).