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BioLiP

PDB CCD ID: 3A5
Number of entries in BioLiP: 0
Chemical formula: C8 H11 N O6
InChI: InChI=1S/C8H11NO6/c1-4(7(12)13)9-5(3-6(10)11)8(14)15-2/h5H,3H2,1-2H3,(H,10,11)(H,12,13)/b9-4+/t5-/m0/s1
InChIKey: DRADGEBUMQCXRC-TZLATDIOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H](CC(O)=O)N=C(C)C(O)=O
OpenEye OEToolkits 1.9.2C/C(=N\[C@@H](CC(=O)O)C(=O)OC)/C(=O)O
OpenEye OEToolkits 1.9.2CC(=NC(CC(=O)O)C(=O)OC)C(=O)O
ACDLabs 12.01O=C(OC)C(/N=C(/C(=O)O)C)CC(=O)O
CACTVS 3.385COC(=O)[CH](CC(O)=O)N=C(C)C(O)=O
Name:(2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL
ZINC: ZINC000098208419
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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