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BioLiP

PDB CCD ID: LGW
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F N8 O
InChI: InChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKey: XXGADWBTSMHVDF-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[C@H]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
CACTVS 3.370Fc1ccc(cn1)C(=O)N2CCC[CH]2c3nn4cccc4c(Nc5cc([nH]n5)C6CC6)n3
ACDLabs 12.01Fc1ncc(cc1)C(=O)N6CCCC6c4nc(Nc2nnc(c2)C3CC3)c5cccn5n4
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)C3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
OpenEye OEToolkits 1.7.0c1cc2c(nc(nn2c1)[C@@H]3CCCN3C(=O)c4ccc(nc4)F)Nc5cc([nH]n5)C6CC6
Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBL: CHEMBL1222710
ZINC: ZINC000043200503
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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