BioLiP

PDB

BioLiP

PDB CCD ID:

USJ

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O2

InChI:

InChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8-9,11-12H,1H3/t8-,9-/m0/s1

InChIKey:

BYRKHPSEAHMOOE-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1[C@H](c2ccccc2[C@@H]1O)O
ACDLabs 12.01	c1cc2c(cc1)C(N(C2O)C)O
OpenEye OEToolkits 2.0.7	CN1C(c2ccccc2C1O)O
CACTVS 3.385	CN1[CH](O)c2ccccc2[CH]1O
CACTVS 3.385	CN1[C@@H](O)c2ccccc2[C@@H]1O

Name:

(1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol

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).