SEQ2FUN

BioLiP

PDB CCD ID: DMT
Number of entries in BioLiP: 0
Chemical formula: C11 H21 N O3
InChI: InChI=1S/C11H21NO3/c1-5-6-7-11(2,3)9(13)8(12-4)10(14)15/h5-6,8-9,12-13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9-/m0/s1
InChIKey: NPTONCQMXQFBMD-MUNZNRDXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C=C\CC(C)(C)[C@H]([C@@H](C(=O)O)NC)O
OpenEye OEToolkits 1.5.0CC=CCC(C)(C)C(C(C(=O)O)NC)O
CACTVS 3.341CN[C@@H]([C@H](O)C(C)(C)C\C=C\C)C(O)=O
CACTVS 3.341CN[CH]([CH](O)C(C)(C)CC=CC)C(O)=O
ACDLabs 10.04O=C(O)C(NC)C(O)C(C/C=C/C)(C)C
Name:3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID
ZINC: ZINC000006760854
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).