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BioLiP

PDB CCD ID: LO8
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O2
InChI: InChI=1S/C16H23N3O2/c1-16(12-19(8-7-18-16)14-10-21-11-14)15(20)17-9-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKey: IRKRQLZUELHGGZ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
CACTVS 3.385C[C]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
Name:(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide
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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