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BioLiP

PDB CCD ID: 2QD
Number of entries in BioLiP: 1
Chemical formula: C9 H16 N2 O5
InChI: InChI=1S/C9H16N2O5/c1-11-7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+/m1/s1
InChIKey: NIJAFEMYFNBSBE-RITPCOANSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CC(C(=O)O)CCC(=O)NC
OpenEye OEToolkits 1.7.6CNC(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.385CNC(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
CACTVS 3.385CNC(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CNC(=O)CCC(CC(C(=O)O)N)C(=O)O
Name:(4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid
ChEMBL: CHEMBL500042
ZINC: ZINC000040974521
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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