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BioLiP

PDB CCD ID: WAW
Number of entries in BioLiP: 1
Chemical formula: C22 H19 F N6 O
InChI: InChI=1S/C22H19FN6O/c23-20-21(25-9-8-24-20)29-13-15-5-2-1-4-14(15)10-16(29)11-26-22(30)17-6-3-7-19-18(17)12-27-28-19/h1-9,12,16H,10-11,13H2,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKey: GTHUQRDNWWDGLW-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn[nH]5
CACTVS 3.385Fc1nccnc1N2Cc3ccccc3C[CH]2CNC(=O)c4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H](N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn[nH]5
ACDLabs 12.01Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1cccc2[NH]ncc12
CACTVS 3.385Fc1nccnc1N2Cc3ccccc3C[C@H]2CNC(=O)c4cccc5[nH]ncc45
Name:N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
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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