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BioLiP

PDB CCD ID: G9Z
Number of entries in BioLiP: 9
Chemical formula: C11 H17 N O8
InChI: InChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1
InChIKey: WYIHPABVKQQJFB-SZWOQXJISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O
CACTVS 3.385OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O
CACTVS 3.385OC[CH](O)[CH](O)[CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O
OpenEye OEToolkits 2.0.6C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Name:agropinic acid
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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