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BioLiP

PDB CCD ID: 2GQ
Number of entries in BioLiP: 6
Chemical formula: C13 H14 N2 O
InChI: InChI=1S/C13H14N2O/c16-13-11-6-2-1-5-10(11)9-12(14-13)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
InChIKey: YGHVWKFNYLLGEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C=C(NC2=O)N3CCCC3
CACTVS 3.385O=C1NC(=Cc2ccccc12)N3CCCC3
ACDLabs 12.01O=C2c1ccccc1C=C(N2)N3CCCC3
Name:3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
ZINC: ZINC000012983553
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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