SEQ2FUN

BioLiP

PDB CCD ID: 9NS
Number of entries in BioLiP: 4
Chemical formula: C29 H30 N2 O8
InChI: InChI=1S/C29H30N2O8/c1-2-13-31(16-19-6-3-4-8-23(19)28(34)30-15-21-7-5-14-37-21)17-20-9-11-24-27(26(20)29(35)36)38-18-22(39-24)10-12-25(32)33/h2-9,11,14,22H,1,10,12-13,15-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKey: ZHJGBUQEXSUEEP-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
OpenEye OEToolkits 1.9.2C=CCN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
ACDLabs 12.01O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C/C=C
CACTVS 3.385OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=O
CACTVS 3.385OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4occc4)c2C(O)=O
Name:(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000098208620
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).