SEQ2FUN

BioLiP

PDB CCD ID: A1IX4
Number of entries in BioLiP: 1
Chemical formula: C30 H33 N O6
InChI: InChI=1S/C30H33NO6/c1-19-12-27-28(37-18-36-27)15-25(19)26(16-30(33)34)21-9-8-20-10-11-24(14-22(20)13-21)35-17-29(32)31-23-6-4-2-3-5-7-23/h8-15,23,26H,2-7,16-18H2,1H3,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKey: JHYRYAHHYMGUFW-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2OCOc2cc1[C@@H](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1[C@@H](CC(=O)O)c3ccc4ccc(cc4c3)OCC(=O)NC5CCCCCC5)OCO2
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C(CC(=O)O)c3ccc4ccc(cc4c3)OCC(=O)NC5CCCCCC5)OCO2
CACTVS 3.385Cc1cc2OCOc2cc1[CH](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3
Name:(3~{S})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)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).