SEQ2FUN

BioLiP

PDB CCD ID: A1IEE
Number of entries in BioLiP: 1
Chemical formula: C29 H37 I N2 O4 S
InChI: InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1
InChIKey: JJXPHCCUUNEEAQ-IHOVNLRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)I)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C
OpenEye OEToolkits 2.0.7CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)I)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C
CACTVS 3.385CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(I)cc5)C2
CACTVS 3.385CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(I)cc5)C2
Name:((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate;
[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
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).