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BioLiP

PDB CCD ID: TEM
Number of entries in BioLiP: 5
Chemical formula: C7 H11 N O3
InChI: InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1
InChIKey: FXITUJNZFYVSNC-RCYFRSRISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C=O)C(CNC=CC=O)O
CACTVS 3.341O[C@@H](CN\C=C\C=O)CC=O
CACTVS 3.341O[CH](CNC=CC=O)CC=O
ACDLabs 10.04O=C\C=C\NCC(O)CC=O
OpenEye OEToolkits 1.5.0C(C=O)C(CN\C=C\C=O)O
Name:N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
ZINC: ZINC000006292517
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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