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BioLiP

PDB CCD ID: DO5
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Cl N O4
InChI: InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1
InChIKey: GYIGPNZLXGKQBD-KUHUBIRLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O
CACTVS 3.385C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O
Name:(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
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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