SEQ2FUN

BioLiP

PDB CCD ID: ABW
Number of entries in BioLiP: 1
Chemical formula: C14 H23 N O6
InChI: InChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1
InChIKey: MUJPWSPVNZGJOW-WRWGMCAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1C[CH](O[CH]1[CH](CC(C)C)NC(C)=O)C(O)=O
CACTVS 3.341COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C1C(CC(O1)C(=O)O)C(=O)OC)NC(=O)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O)OC)NC(=O)C
ACDLabs 10.04O=C(NC(C1OC(C(=O)O)CC1C(=O)OC)CC(C)C)C
Name:5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID
ChEMBL: CHEMBL183817
DrugBank: DB03257
ZINC: ZINC000005962783
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).