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BioLiP

PDB CCD ID: DNZ
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N2 O3
InChI: InChI=1S/C21H23ClN2O3/c1-14(23)19(15-6-8-16(22)9-7-15)20(25)24-12-10-21(11-13-24)26-17-4-2-3-5-18(17)27-21/h2-9,14,19H,10-13,23H2,1H3/t14-,19-/m0/s1
InChIKey: WRVOICVPIQQYTO-LIRRHRJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)N
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)N
CACTVS 3.385C[CH](N)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
CACTVS 3.385C[C@H](N)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
Name:(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-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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