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BioLiP

PDB CCD ID: B0T
Number of entries in BioLiP: 4
Chemical formula: C26 H32 N2 O7
InChI: InChI=1S/C26H32N2O7/c1-4-16(2)27-25(31)20-8-6-5-7-17(20)13-28(3)14-18-9-11-21-24(23(18)26(32)33)34-15-19(35-21)10-12-22(29)30/h5-9,11,16,19H,4,10,12-15H2,1-3H3,(H,27,31)(H,29,30)(H,32,33)/t16-,19-/m0/s1
InChIKey: AAXSGFNZEOGOMF-LPHOPBHVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c3C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.9.2CCC(C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O
CACTVS 3.385CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O
CACTVS 3.385CC[CH](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O
Name:(2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000095921033
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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