SEQ2FUN

BioLiP

PDB CCD ID: A1JLB
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N2 O5 S
InChI: InChI=1S/C32H38N2O5S/c1-6-21-7-11-25(12-8-21)33-28(35)15-16-32-20-34(19-24(32)17-23-18-27(32)30(23,2)3)40(38,39)26-13-9-22(10-14-26)31(4,5)29(36)37/h1,7-14,23-24,27H,15-20H2,2-5H3,(H,33,35)(H,36,37)/t23-,24+,27+,32-/m0/s1
InChIKey: LBJWBBFBJNACAW-JSUFTFRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2CC3CN(CC3(C1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C
OpenEye OEToolkits 2.0.7CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)CCC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C(=O)O)C
CACTVS 3.385CC1(C)[CH]2C[CH]3CN(C[C]3(CCC(=O)Nc4ccc(cc4)C#C)[CH]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O
CACTVS 3.385CC1(C)[C@H]2C[C@@H]3CN(C[C@]3(CCC(=O)Nc4ccc(cc4)C#C)[C@@H]1C2)[S](=O)(=O)c5ccc(cc5)C(C)(C)C(O)=O
Name:2-[4-[[(1~{R},2~{R},6~{S},8~{R})-2-[3-[(4-ethynylphenyl)amino]-3-oxidanylidene-propyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]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).