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BioLiP

PDB CCD ID: GO4
Number of entries in BioLiP: 2
Chemical formula: C28 H25 F N6 O2
InChI: InChI=1S/C28H25FN6O2/c1-16(18-4-3-5-21(29)12-18)30-27(37)23-15-34(2)24-9-8-19(13-22(23)24)20-10-11-35-25(14-20)31-28(33-35)32-26(36)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,30,37)(H,32,33,36)/t16-/m0/s1
InChIKey: MMHXIUIFLQILFX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)F)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C6CC6)C
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc(c1)F)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C6CC6)C
CACTVS 3.385C[C@H](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
CACTVS 3.385C[CH](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
Name:5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-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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