SEQ2FUN

BioLiP

PDB CCD ID: Q31
Number of entries in BioLiP: 3
Chemical formula: C20 H25 N3 O5
InChI: InChI=1S/C20H25N3O5/c1-12(2)5-13(8-22-17(24)7-15-9-21-10-23-15)6-14-3-4-16-19(28-11-27-16)18(14)20(25)26/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-/m0/s1
InChIKey: CHUQQKDYOQZYHZ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]cn3
CACTVS 3.385CC(C)C[CH](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ncnc3
OpenEye OEToolkits 1.9.2CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]cn3
Name:5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920998
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).