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BioLiP

PDB CCD ID: NLH
Number of entries in BioLiP: 0
Chemical formula: C13 H27 N O4
InChI: InChI=1S/C13H27NO4/c1-3-5-7-10(12(15)16)9-13(17,18)11(14)8-6-4-2/h10-11,17-18H,3-9,14H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKey: XSBUNABCRFGTDE-MNOVXSKESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(CCCC)CC(O)(O)C(N)CCCC
CACTVS 3.341CCCC[CH](N)C(O)(O)C[CH](CCCC)C(O)=O
OpenEye OEToolkits 1.5.0CCCC[C@H](CC([C@H](CCCC)N)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0CCCCC(CC(C(CCCC)N)(O)O)C(=O)O
CACTVS 3.341CCCC[C@H](N)C(O)(O)C[C@@H](CCCC)C(O)=O
Name:(2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid
ZINC: ZINC000058649948
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)(download the PDF file).
  • 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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