SEQ2FUN

BioLiP

PDB CCD ID: A1L1W
Number of entries in BioLiP: 1
Chemical formula: C30 H45 N O4
InChI: InChI=1S/C30H45NO4/c1-19-12-15-30(16-13-19)17-14-22-23(27(32)31-21-10-8-6-7-9-11-21)18-20(2)24(25(22)30)26(28(33)34)35-29(3,4)5/h18-19,21,26H,6-17H2,1-5H3,(H,31,32)(H,33,34)/t19-,26?,30-
InChIKey: OJRZALXVPTWGHE-ZLGRQJJPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[C]2(CC1)CCc3c(cc(C)c([CH](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCCCCC4
CACTVS 3.385C[C@@H]1CC[C@@]2(CC1)CCc3c(cc(C)c([C@H](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1C(C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCCCCC4
Name:(2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic 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).