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BioLiP

PDB CCD ID: 0AK
Number of entries in BioLiP: 0
Chemical formula: C6 H10 Cl N O4
InChI: InChI=1S/C6H10ClNO4/c7-1-2-12-5(9)3-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1
InChIKey: TZDZYSQZECUBEP-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCl)OC(=O)C[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CC(=O)OCCCl)C(O)=O
ACDLabs 10.04O=C(OCCCl)CC(N)C(=O)O
CACTVS 3.341N[CH](CC(=O)OCCCl)C(O)=O
OpenEye OEToolkits 1.5.0C(CCl)OC(=O)CC(C(=O)O)N
Name:(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid
ZINC: ZINC000058631559
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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