SEQ2FUN

BioLiP

PDB CCD ID: 7M4
Number of entries in BioLiP: 2
Chemical formula: C30 H27 Br O7 S
InChI: InChI=1S/C30H27BrO7S/c31-22-12-16-24(17-13-22)38-39(35,36)26-18-25-28(20-10-14-23(32)15-11-20)29(30(26)37-25)21-8-6-19(7-9-21)4-2-1-3-5-27(33)34/h2,4,6-17,25-26,30,32H,1,3,5,18H2,(H,33,34)/t25-,26-,30+/m0/s1
InChIKey: ONWQWJZTSQBLEH-BRWNIOCJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C=CCCCC(=O)O)C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O
CACTVS 3.385OC(=O)CCCC=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1C=CCCCC(=O)O)C2=C([C@@H]3C[C@@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O
CACTVS 3.385OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
ACDLabs 12.01C2(=C(c1ccc(cc1)O)C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)[C@H]=CCCCC(=O)O
Name:6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic 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).