SEQ2FUN

BioLiP

PDB CCD ID: ETT
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N O8
InChI: InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1
InChIKey: CCPSTGRFUHTVNN-ZSEVYCOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO)O)O)C(=O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc2
ACDLabs 12.01O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C\C=C\c2ccc(cc2)C
Name:5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid;
5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
ChEMBL: CHEMBL1232591
ZINC: ZINC000058660662
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).