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BioLiP

PDB CCD ID: YRM
Number of entries in BioLiP: 2
Chemical formula: C17 H18 F3 N5 O2
InChI: InChI=1S/C17H18F3N5O2/c1-15(2)8-24(4-3-16(15)13(26)22-14(27)23-16)12-6-10(17(18,19)20)5-11-7-21-9-25(11)12/h5-7,9H,3-4,8H2,1-2H3,(H2,22,23,26,27)/t16-/m1/s1
InChIKey: UBMTZODMRPHSBC-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C
CACTVS 3.385CC1(C)CN(CC[C@]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1
OpenEye OEToolkits 2.0.7CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C
CACTVS 3.385CC1(C)CN(CC[C]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F
Name:(5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
ChEMBL: CHEMBL4853212
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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