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BioLiP

PDB CCD ID: 8AB
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N3
InChI: InChI=1S/C11H17N3/c1-9-4-3-5-11(13-9)14-7-6-12-10(2)8-14/h3-5,10,12H,6-8H2,1-2H3/t10-/m0/s1
InChIKey: YCMYTWGABUXSEI-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(n1)N2CCNC(C2)C
CACTVS 3.385C[CH]1CN(CCN1)c2cccc(C)n2
CACTVS 3.385C[C@H]1CN(CCN1)c2cccc(C)n2
ACDLabs 12.01Cc1nc(ccc1)N1CC(C)NCC1
OpenEye OEToolkits 2.0.7Cc1cccc(n1)N2CCN[C@H](C2)C
Name:(3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
ZINC: ZINC000052783518
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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