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BioLiP

PDB CCD ID: 3S1
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N O2
InChI: InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)
InChIKey: UYPQNXCIONEUFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c3ccc(c1ccccc1CO)cc3C=CN2
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O
CACTVS 3.370OCc1ccccc1c2ccc3C(=O)NC=Cc3c2
Name:6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
ZINC: ZINC000095921371
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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