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BioLiP Library

PDB CCD ID: 87H
Number of entries in BioLiP: 1
Chemical formula: C18 H15 F N2 O
InChI: InChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1
InChIKey: YZVOKFXROIBJSM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
ACDLabs 12.01Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21
CACTVS 3.385C[CH](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7C[C@H](c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3
Name:(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
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)(download the PDF file).
  • 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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