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BioLiP

PDB CCD ID: RE1
Number of entries in BioLiP: 1
Chemical formula: C11 H21 N3 O7 P
InChI: InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1
InChIKey: DREJXTKPUGMERN-YUMQZZPRSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])P(=O)(O)[O-]
CACTVS 3.341C[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)[P](O)([O-])=O
ACDLabs 10.04[O-]P(=O)(O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
OpenEye OEToolkits 1.5.0C[C@@H](NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])[P@](=O)(O)[O-]
CACTVS 3.341C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)[P](O)([O-])=O
Name:GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
DrugBank: DB01868
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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