SEQ2FUN

BioLiP

PDB CCD ID: A1IDV
Number of entries in BioLiP: 4
Chemical formula: C20 H29 F3 N2 O4 S2
InChI: InChI=1S/C20H29F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h6,8,14,25H,2-5,7,9-13H2,1H3,(H2,24,28,29)/b8-6-/t14-/m0/s1
InChIKey: BRPUBDQEZQYBOW-QPBFKRLHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)N[C@@H]2CCCCCCC/C=C\CC2
CACTVS 3.385CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)NC2CCCCCCCC=CCC2
CACTVS 3.385CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/CC2)[S](N)(=O)=O
Name:3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
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).