SEQ2FUN

BioLiP

PDB CCD ID: A1IXZ
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N O6
InChI: InChI=1S/C28H27NO6/c30-27(29-22-4-2-1-3-5-22)16-33-23-10-8-18-6-7-19(12-21(18)13-23)24(15-28(31)32)20-9-11-25-26(14-20)35-17-34-25/h2,4,6-14,22,24H,1,3,5,15-17H2,(H,29,30)(H,31,32)/t22-,24-/m0/s1
InChIKey: ZRNMFRDXSKOSDV-UPVQGACJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)N[CH]5CCCC=C5)cc4c3
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(c2)OCC(=O)N[C@@H]3CCCC=C3)[C@H](CC(=O)O)c4ccc5c(c4)OCO5
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCC=C3)C(CC(=O)O)c4ccc5c(c4)OCO5
CACTVS 3.385OC(=O)C[C@H](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)N[C@@H]5CCCC=C5)cc4c3
Name:(3~{S})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-[[(1~{R})-cyclohex-2-en-1-yl]amino]-2-oxidanylidene-ethoxy]naphthalen-2-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).