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BioLiP

PDB CCD ID: OBE
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N O5
InChI: InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
InChIKey: XCJJCRPRQYXLRE-AHLTXXRQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(c3)O)C(=O)[O-]
CACTVS 3.341C[NH+]1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3cccc(O)c3)C([O-])=O
OpenEye OEToolkits 1.5.0C[NH+]1C2CCC1C(C(C2)OC(=O)c3cccc(c3)O)C(=O)[O-]
ACDLabs 10.04[O-]C(=O)C3C1[NH+](C)C(CC1)CC3OC(=O)c2cccc(O)c2
CACTVS 3.341C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3)C([O-])=O
Name:3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
META-OXYBENZOYLECGONINE
ZINC: ZINC000006481301
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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