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BioLiP

PDB CCD ID: A1AC8
Number of entries in BioLiP: 1
Chemical formula: C28 H32 N3 O6
InChI: InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1
InChIKey: ZSDRHNUSGPVYDV-ZEQKJWHPSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+](O)=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C
ACDLabs 12.01O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1
OpenEye OEToolkits 2.0.7CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)O)C(=O)OC
OpenEye OEToolkits 2.0.7CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)O)C(=O)OC
CACTVS 3.385COC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+](O)=O)C(=O)O[CH]3CCCN(C3)Cc4ccccc4)C
Name:(3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
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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