SEQ2FUN

BioLiP

PDB CCD ID: A1IX0
Number of entries in BioLiP: 1
Chemical formula: C29 H31 N O6
InChI: InChI=1S/C29H31NO6/c31-28(30-23-4-2-1-3-5-23)18-36-24-10-8-19-6-7-20(14-22(19)15-24)25(17-29(32)33)21-9-11-26-27(16-21)35-13-12-34-26/h6-11,14-16,23,25H,1-5,12-13,17-18H2,(H,30,31)(H,32,33)/t25-/m0/s1
InChIKey: PEYFZVKBZWMBBG-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)C(CC(=O)O)c4ccc5c(c4)OCCO5
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385OC(=O)C[CH](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3
CACTVS 3.385OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3
Name:(3~{S})-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-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).