SEQ2FUN

BioLiP

PDB CCD ID: A1JLD
Number of entries in BioLiP: 1
Chemical formula: C32 H40 N2 O4 S
InChI: InChI=1S/C32H40N2O4S/c1-8-22-9-12-26(13-10-22)33-29(35)38-20-32-19-34(18-25(32)16-24-17-28(32)31(24,6)7)39(36,37)27-14-11-23(15-21(27)2)30(3,4)5/h1,9-15,24-25,28H,16-20H2,2-7H3,(H,33,35)/t24-,25+,28+,32+/m0/s1
InChIKey: SVVLXZSOWBLJBW-YUGNUMPCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1S(=O)(=O)N2CC3CC4CC(C4(C)C)C3(C2)COC(=O)Nc5ccc(cc5)C#C)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1S(=O)(=O)N2C[C@H]3C[C@H]4C[C@@H]([C@]3(C2)COC(=O)Nc5ccc(cc5)C#C)C4(C)C)C(C)(C)C
CACTVS 3.385Cc1cc(ccc1[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C
Name:[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)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).