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BioLiP

PDB CCD ID: DHS
Number of entries in BioLiP: 10
Chemical formula: C7 H10 N O4
InChI: InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1
InChIKey: WPZSUTUAATWRPU-KVQBGUIXSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)[O-])N)O)O
CACTVS 3.341N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O
CACTVS 3.341N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O
ACDLabs 10.04[O-]C(=O)C1=CC(N)C(O)C(O)C1
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O
Name:3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
DrugBank: DB03746
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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