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BioLiP

PDB CCD ID: RBE
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N O4
InChI: InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1
InChIKey: CMYJDRSCSOXYHG-QNWHQSFQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341[O-]C(=O)[CH]1[CH]2CC[CH](C[CH]1OC(=O)c3ccccc3)[NH2+]2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)[O-])[NH2+]3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH2+]3
CACTVS 3.341[O-]C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c3ccccc3)[NH2+]2
ACDLabs 10.04[O-]C(=O)C3C1[NH2+]C(CC1)CC3OC(=O)c2ccccc2
Name:3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
NOR-BENZOYLECGONINE
ZINC: ZINC000004805032
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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