SEQ2FUN

BioLiP

PDB CCD ID: PH9
Number of entries in BioLiP: 1
Chemical formula: C26 H28 Br N O4
InChI: InChI=1S/C26H28BrNO4/c27-21-3-1-2-4-23(21)32-20-7-5-16(6-8-20)12-22(24(29)30)28-25(31)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,17-19,22H,9-15H2,(H,28,31)(H,29,30)/t17-,18+,19-,22?,26+
InChIKey: SJHUUZUNPUEALW-ZDXWGTOVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc5ccccc5Oc1ccc(cc1)CC(C(=O)O)NC(=O)C24CC3CC(CC(C2)C3)C4
CACTVS 3.341OC(=O)[C@@H](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Oc2ccc(cc2)CC(C(=O)O)NC(=O)C34CC5CC(C3)CC(C5)C4)Br
CACTVS 3.341OC(=O)[CH](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4
Name:(2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-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).