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BioLiP

PDB CCD ID: XW1
Number of entries in BioLiP: 0
Chemical formula: C9 H17 N O4
InChI: InChI=1S/C9H17NO4/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
InChIKey: WDZFOWSMJZWELQ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOC(=O)CCCC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.2CCOC(=O)CCCCC(C(=O)O)N
CACTVS 3.370CCOC(=O)CCCC[CH](N)C(O)=O
CACTVS 3.370CCOC(=O)CCCC[C@H](N)C(O)=O
ACDLabs 12.01O=C(OCC)CCCCC(C(=O)O)N
Name:(2S)-2-amino-7-ethoxy-7-oxoheptanoic acid
ZINC: ZINC000098209621
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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