SEQ2FUN

BioLiP

PDB CCD ID: POJ
Number of entries in BioLiP: 1
Chemical formula: C23 H27 F3 N4 O4 S
InChI: InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[C@H]3CN4CCOCC4)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3CN4CCOCC4
CACTVS 3.385FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[CH]3CN4CCOCC4)cc1
ACDLabs 12.01c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC[C@H]3CN4CCOCC4
Name:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL5090401
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).