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BioLiP Library

PDB CCD ID: 6IO
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F6 N6
InChI: InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+
InChIKey: AWHJAHLJFNFTGF-AOOOYVTPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F
CACTVS 3.385FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccnc(n3)C(F)(F)F)n1
CACTVS 3.385FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1
Name:~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
ChEMBL: CHEMBL5191484

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)(download the PDF file).
  • 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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