SEQ2FUN

BioLiP

PDB CCD ID: A1JLA
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N2 O6 S
InChI: InChI=1S/C32H38N2O6S/c1-7-21-8-11-25(12-9-21)33-29(37)40-19-32-18-34(17-24(32)15-23-16-27(32)30(23,3)4)41(38,39)26-13-10-22(14-20(26)2)31(5,6)28(35)36/h1,8-14,23-24,27H,15-19H2,2-6H3,(H,33,37)(H,35,36)/t23-,24+,27+,32+/m0/s1
InChIKey: ZYKXPAJTMSTJLX-GXMIFEBGSA-N
SMILES:
SoftwareSMILES
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(=O)O
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(O)=O
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(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1S(=O)(=O)N2CC3CC4CC(C4(C)C)C3(C2)COC(=O)Nc5ccc(cc5)C#C)C(C)(C)C(=O)O
Name:2-[4-[[(1~{R},2~{S},6~{S},8~{R})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic acid
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).