SEQ2FUN

BioLiP

PDB CCD ID: 3I3
Number of entries in BioLiP: 1
Chemical formula: C19 H20 F3 N5 O2 S
InChI: InChI=1S/C19H20F3N5O2S/c1-30(28,29)15-6-2-5-12-13(9-24-17(12)15)16-14(19(20,21)22)10-25-18(27-16)26-11-4-3-7-23-8-11/h2,5-6,9-11,23-24H,3-4,7-8H2,1H3,(H,25,26,27)/t11-/m0/s1
InChIKey: NUMHIIKAGFNIFT-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1cccc2c1[NH]cc2c1nc(ncc1C(F)(F)F)NC1CCCNC1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc2c1[nH]cc2c3c(cnc(n3)N[C@H]4CCCNC4)C(F)(F)F
CACTVS 3.385C[S](=O)(=O)c1cccc2c1[nH]cc2c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc2c1[nH]cc2c3c(cnc(n3)NC4CCCNC4)C(F)(F)F
CACTVS 3.385C[S](=O)(=O)c1cccc2c1[nH]cc2c3nc(N[CH]4CCCNC4)ncc3C(F)(F)F
Name:4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
ChEMBL: CHEMBL4791134
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).