SEQ2FUN

BioLiP

PDB CCD ID: EF1
Number of entries in BioLiP: 1
Chemical formula: C21 H35 N2 O5 P
InChI: InChI=1S/C21H35N2O5P/c1-16(2)20(23-19(24)13-12-17-9-5-3-6-10-17)29(27,28)15-18(21(25)26)11-7-4-8-14-22/h3,5-6,9-10,16,18,20H,4,7-8,11-15,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t18-,20-/m1/s1
InChIKey: DEWOTLFUKYSXIE-UYAOXDASSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)C[CH](CCCCCN)C(O)=O
CACTVS 3.370CC(C)[C@H](NC(=O)CCc1ccccc1)[P](O)(=O)C[C@@H](CCCCCN)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)[C@H](NC(=O)CCc1ccccc1)P(=O)(C[C@@H](CCCCCN)C(=O)O)O
OpenEye OEToolkits 1.7.6CC(C)C(NC(=O)CCc1ccccc1)P(=O)(CC(CCCCCN)C(=O)O)O
ACDLabs 12.01O=C(O)C(CCCCCN)CP(=O)(O)C(NC(=O)CCc1ccccc1)C(C)C
Name:(2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid;
EF6265
ChEMBL: CHEMBL2164463
ZINC: ZINC000003938462
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).