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BioLiP

PDB CCD ID: NAY
Number of entries in BioLiP: 2
Chemical formula: C11 H19 N O8
InChI: InChI=1S/C11H19NO8/c1-5(14)12-6(2-3-7(15)11(19)20)9(17)10(18)8(16)4-13/h6,8-10,13,16-18H,2-4H2,1H3,(H,12,14)(H,19,20)/t6-,8-,9-,10-/m1/s1
InChIKey: HWTGNSKUIIUDOU-PEBGCTIMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@H](CCC(=O)C(=O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.341CC(=O)N[C@H](CCC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
ACDLabs 10.04O=C(O)C(=O)CCC(NC(=O)C)C(O)C(O)C(O)CO
CACTVS 3.341CC(=O)N[CH](CCC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.5.0CC(=O)NC(CCC(=O)C(=O)O)C(C(C(CO)O)O)O
Name:6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC ACID
ZINC: ZINC000002043009
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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