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BioLiP

PDB CCD ID: REX
Number of entries in BioLiP: 1
Chemical formula: C15 H26 N4 O7
InChI: InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1
InChIKey: RALBRZJHHGWNNU-BBBLOLIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]
CACTVS 3.341C[CH](NC(=O)[CH](C)NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(O)=O
CACTVS 3.341C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)C)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C)C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]
Name:GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE
DrugBank: DB02578
ZINC: ZINC000015599994
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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