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BioLiP

PDB CCD ID: USJ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1[C@H](c2ccccc2[C@@H]1O)O
ACDLabs 12.01c1cc2c(cc1)C(N(C2O)C)O
OpenEye OEToolkits 2.0.7CN1C(c2ccccc2C1O)O
CACTVS 3.385CN1[CH](O)c2ccccc2[CH]1O
CACTVS 3.385CN1[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, Peter L 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).

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