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BioLiP

PDB CCD ID: 39Z
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 10.04O=C2N=C1C=CC(O)=CC1=C2C(c3cccn3)C
CACTVS 3.341C[C@@H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
CACTVS 3.341C[CH](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O
OpenEye OEToolkits 1.5.0CC(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, 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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