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BioLiP

PDB CCD ID: 6RY
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N2 O2
InChI: InChI=1S/C16H18N2O2/c1-11(18-14-4-3-7-17-12(14)2)13-5-6-15-16(10-13)20-9-8-19-15/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1
InChIKey: UFPSUOFEQKCPHZ-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCO3
CACTVS 3.385C[C@H](Nc1cccnc1C)c2ccc3OCCOc3c2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC(C)c2ccc3c(c2)OCCO3
CACTVS 3.385C[CH](Nc1cccnc1C)c2ccc3OCCOc3c2
Name:~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-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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