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BioLiP

PDB CCD ID: SB3
Number of entries in BioLiP: 1
Chemical formula: C28 H35 N O4
InChI: InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1
InChIKey: WQTIHJORCCUQBO-BJKOFHAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3
ACDLabs 10.04O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3
CACTVS 3.341CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3
Name:1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
ChEMBL: CHEMBL126568
ZINC: ZINC000011325690
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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