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BioLiP

PDB CCD ID: XLQ
Number of entries in BioLiP: 4
Chemical formula: C15 H16 F6 N4 O
InChI: InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24)
InChIKey: MHHCFMCEGSPNMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(CC(C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O
OpenEye OEToolkits 2.0.7C1C[C@H](C[C@H](C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O
CACTVS 3.385Nc1nc2CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
CACTVS 3.385Nc1nc2CN(C[C@@H]3CCC[C@@H](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
Name:2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
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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