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BioLiP

PDB CCD ID: U1T
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N2 O
InChI: InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKey: INONXBKKVSBONG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
ACDLabs 12.01O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4
Name:5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
ZINC: ZINC000146051896
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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