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BioLiP Library

PDB CCD ID: W9O
Number of entries in BioLiP: 1
Chemical formula: C11 H24 N4
InChI: InChI=1S/C11H24N4/c1-12-6-10-4-2-3-5-11(10)7-15-9-13-8-14-15/h10-14H,2-9H2,1H3/t10-,11+/m1/s1
InChIKey: RTSPEIWHIPINSG-MNOVXSKESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC[CH]1CCCC[CH]1CN2CNCN2
OpenEye OEToolkits 2.0.7CNCC1CCCCC1CN2CNCN2
ACDLabs 12.01CNCC1CCCCC1CN1CNCN1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC[C@H]1CCCC[C@H]1CN2CNCN2
Name:N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine
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)(download the PDF file).
  • 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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