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BioLiP

PDB CCD ID: 5B8
Number of entries in BioLiP: 1
Chemical formula: C39 H56 N2 O8
InChI: InChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1
InChIKey: RUPZPRKPEAFHDB-JEPHQYQUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC
ACDLabs 12.01C1CCCCC1C(C(N2C(CCCC2)C(=O)OC(CCc3cc(c(cc3)OC)OC)c4cc(ccc4)OCCN5CCOCC5)=O)C(C)O
CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC
OpenEye OEToolkits 1.9.2C[C@H]([C@H](C1CCCCC1)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O
OpenEye OEToolkits 1.9.2CC(C(C1CCCCC1)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O
Name:(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
ChEMBL: CHEMBL3623623
ZINC: ZINC000263620997
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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