SEQ2FUN

BioLiP

PDB CCD ID: K1T
Number of entries in BioLiP: 4
Chemical formula: C19 H28 N2 O5
InChI: InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKey: RVKWMXPCIVFAJW-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN
CACTVS 3.385CC(C)C[CH](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
Name:5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095921001
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).