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BioLiP

PDB CCD ID: CEM
Number of entries in BioLiP: 1
Chemical formula: C8 H11 N O5
InChI: InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1
InChIKey: DIQBZADGQQVQIO-WHFQOLMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C=O)C(C(C(=O)O)NC=CC=O)O
CACTVS 3.341O[CH](CC=O)[CH](NC=CC=O)C(O)=O
ACDLabs 10.04O=CCC(O)C(N\C=C/C=O)C(=O)O
OpenEye OEToolkits 1.5.0C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O
CACTVS 3.341O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O
Name:N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE
ZINC: ZINC000033821247
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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