SEQ2FUN

BioLiP

PDB CCD ID: KWN
Number of entries in BioLiP: 3
Chemical formula: C21 H21 F3 N4 O2
InChI: InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10,16-17,25H,3-4H2,1-2H3,(H,29,30)(H,26,27,28)/t9-,10+,16+,17+/m1/s1
InChIKey: HENNGHMYDSBUNC-SBJSHCRGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(C(C1C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cc4F)F)F)C
CACTVS 3.385C[C@H]1CC[C@@H](C)[C@@H]([C@H]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@H]([C@@H]([C@H]1C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cc4F)F)F)C
CACTVS 3.385C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O
Name:(1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).