SEQ2FUN

BioLiP

PDB CCD ID: LVS
Number of entries in BioLiP: 15
Chemical formula: C28 H43 I N4 O8 S
InChI: InChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1
InChIKey: RSYTXXARKSZDKY-PUHATCMVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0CC(C)CC(C=CS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
ACDLabs 10.04O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(\C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)C=C[S](C)(=O)=O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O
Name:4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE
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).