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BioLiP

PDB CCD ID: XTQ
Number of entries in BioLiP: 8
Chemical formula: C20 H23 N3 O
InChI: InChI=1S/C20H23N3O/c1-14(2)11-16(12-21)23-10-8-18-17(15-5-4-9-22-13-15)6-3-7-19(18)20(23)24/h3-10,13-14,16H,11-12,21H2,1-2H3
InChIKey: WKFOGPZROGWINE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(CN)N1C=Cc2c(cccc2C1=O)c3cccnc3
CACTVS 3.385CC(C)C[CH](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O
OpenEye OEToolkits 2.0.7CC(C)C[C@H](CN)N1C=Cc2c(cccc2C1=O)c3cccnc3
CACTVS 3.385CC(C)C[C@H](CN)N1C=Cc2c(cccc2c3cccnc3)C1=O
Name:2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one
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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