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BioLiP

PDB CCD ID: A1A37
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N3
InChI: InChI=1S/C11H17N3/c1-9-3-2-4-11(14-9)13-8-10-5-6-12-7-10/h2-4,10,12H,5-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey: GOGVDMSQODUATE-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(NC[C@H]2CCNC2)n1
ACDLabs 14.52Cc1nc(NCC2CCNC2)ccc1
CACTVS 3.385Cc1cccc(NC[CH]2CCNC2)n1
OpenEye OEToolkits 3.1.0.0Cc1cccc(n1)NCC2CCNC2
OpenEye OEToolkits 3.1.0.0Cc1cccc(n1)NC[C@H]2CCNC2
Name:6-methyl-N-{[(3S)-pyrrolidin-3-yl]methyl}pyridin-2-amine
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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