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BioLiP

PDB CCD ID: 6RS
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O2
InChI: InChI=1S/C17H20N2O2/c1-12(19-15-5-3-8-18-13(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3/t12-/m0/s1
InChIKey: XKZPCVJIRSIGQB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1cccnc1C)c2ccc3OCCCOc3c2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCCO3
CACTVS 3.385C[C@H](Nc1cccnc1C)c2ccc3OCCCOc3c2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC(C)c2ccc3c(c2)OCCCO3
Name:~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-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)(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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