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BioLiP

PDB CCD ID: R8V
Number of entries in BioLiP: 16
Chemical formula: C9 H9 N O2
InChI: InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1
InChIKey: UCEXMNLISKKYAE-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[CH](O)c2ccccc2C1=O
CACTVS 3.385CN1[C@@H](O)c2ccccc2C1=O
ACDLabs 12.01c1cc2c(cc1)C(N(C)C2O)=O
OpenEye OEToolkits 2.0.6CN1[C@H](c2ccccc2C1=O)O
OpenEye OEToolkits 2.0.6CN1C(c2ccccc2C1=O)O
Name:(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
ZINC: ZINC000000335289
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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