SEQ2FUN

BioLiP

PDB CCD ID: EX9
Number of entries in BioLiP: 4
Chemical formula: C27 H33 F N6 O2 S
InChI: InChI=1S/C27H33FN6O2S/c1-33(2)16-3-17-37(35,36)32-21-8-10-22(11-9-21)34-18-31-25(19-4-6-20(28)7-5-19)26(34)23-12-14-29-27-24(23)13-15-30-27/h4-7,12-15,18,21-22,32H,3,8-11,16-17H2,1-2H3,(H,29,30)/t21-,22+
InChIKey: MGIRTYSYARWCQY-SZPZYZBQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCC[S](=O)(=O)N[C@H]1CC[C@H](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45
OpenEye OEToolkits 2.0.7CN(C)CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c3cc[nH]4)c5ccc(cc5)F
CACTVS 3.385CN(C)CCC[S](=O)(=O)N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45
Name:3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide
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).